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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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-082d9c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RydC-082d9c03/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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -225.015660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.015660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.015660 (E_RNA) where: Base-Base interactions energy: -104.437 where: short stacking energy: -70.744 Base-Backbone interact. energy: -1.646 local terms energy: -118.932382 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: 4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -246.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195510 (E_RNA) where: Base-Base interactions energy: -98.825 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.825 local terms energy: -146.544741 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -14.212 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: 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -249.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.514878 (E_RNA) where: Base-Base interactions energy: -109.268 where: short stacking energy: -75.723 Base-Backbone interact. energy: -0.629 local terms energy: -139.617835 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -263.680726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.680726 (E_RNA) where: Base-Base interactions energy: -118.994 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.710 local terms energy: -143.976724 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -232.660883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.660883 (E_RNA) where: Base-Base interactions energy: -114.902 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.531 local terms energy: -117.228202 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -241.084386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.084386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.084386 (E_RNA) where: Base-Base interactions energy: -113.608 where: short stacking energy: -65.442 Base-Backbone interact. energy: 0.439 local terms energy: -127.915373 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -207.382094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.382094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.382094 (E_RNA) where: Base-Base interactions energy: -77.897 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.321 local terms energy: -129.164827 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -236.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.881698 (E_RNA) where: Base-Base interactions energy: -125.979 where: short stacking energy: -69.863 Base-Backbone interact. energy: 1.874 local terms energy: -112.776511 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -522.045556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.045556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.045556 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -178.072 Base-Backbone interact. energy: -0.607 local terms energy: -198.584751 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -47.234 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -559.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001125 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -179.904 Base-Backbone interact. energy: -3.278 local terms energy: -202.292455 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -263.403589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.403589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.403589 (E_RNA) where: Base-Base interactions energy: -136.494 where: short stacking energy: -78.010 Base-Backbone interact. energy: 0.337 local terms energy: -127.246140 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -293.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.066680 (E_RNA) where: Base-Base interactions energy: -154.621 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.569 local terms energy: -137.877131 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -183.880790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.880790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.880790 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.432 local terms energy: -113.784515 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -10.483 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -576.444809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444809 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.867 local terms energy: -208.426599 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -42.353 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -529.619876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619876 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -168.708 Base-Backbone interact. energy: -1.425 local terms energy: -188.095913 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -324.049526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.049526 (E_RNA) where: Base-Base interactions energy: -163.103 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.596 local terms energy: -160.350153 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -12.128 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -291.680844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680844 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.388 local terms energy: -135.033807 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -303.138440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.138440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.138440 (E_RNA) where: Base-Base interactions energy: -156.883 where: short stacking energy: -95.942 Base-Backbone interact. energy: -0.449 local terms energy: -145.806156 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -21.345 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -195.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.101399 (E_RNA) where: Base-Base interactions energy: -85.297 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.379 local terms energy: -109.424788 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -3.311 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -199.640422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.640422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.640422 (E_RNA) where: Base-Base interactions energy: -74.148 where: short stacking energy: -52.446 Base-Backbone interact. energy: -0.281 local terms energy: -125.210959 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: 7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -587.883277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883277 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -182.548 Base-Backbone interact. energy: 0.118 local terms energy: -210.660738 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -526.997205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997205 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -171.621 Base-Backbone interact. energy: -1.891 local terms energy: -177.993235 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -365.586923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.586923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586923 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.682 local terms energy: -167.811973 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -311.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907773 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.550 local terms energy: -137.850315 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -11.835 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -217.137021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.137021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137021 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -65.490 Base-Backbone interact. energy: -0.058 local terms energy: -147.307459 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -3.927 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -202.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.999179 (E_RNA) where: Base-Base interactions energy: -82.636 where: short stacking energy: -65.120 Base-Backbone interact. energy: -1.617 local terms energy: -118.746298 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -174.712322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.712322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.712322 (E_RNA) where: Base-Base interactions energy: -53.878 where: short stacking energy: -53.960 Base-Backbone interact. energy: 3.212 local terms energy: -124.046290 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -18.827 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -607.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722061 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -205.374 Base-Backbone interact. energy: -0.402 local terms energy: -213.125414 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -545.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259435 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.914 local terms energy: -189.778462 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -409.901151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.901151 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -121.516 Base-Backbone interact. energy: -1.658 local terms energy: -148.594819 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -331.743594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.743594 (E_RNA) where: Base-Base interactions energy: -182.464 where: short stacking energy: -88.689 Base-Backbone interact. energy: -1.127 local terms energy: -148.152592 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -230.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.068822 (E_RNA) where: Base-Base interactions energy: -87.856 where: short stacking energy: -71.389 Base-Backbone interact. energy: -1.010 local terms energy: -141.202689 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.237856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237856 (E_RNA) where: Base-Base interactions energy: -83.468 where: short stacking energy: -72.702 Base-Backbone interact. energy: -2.055 local terms energy: -123.715390 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -205.498632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.498632 (E_RNA) where: Base-Base interactions energy: -96.221 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.508 local terms energy: -108.768985 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -601.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017043 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.904 local terms energy: -196.834806 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -551.288195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288195 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.617 local terms energy: -183.717312 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -396.688218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.688218 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -94.355 Base-Backbone interact. energy: -1.197 local terms energy: -158.483187 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -21.505 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -376.296746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296746 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.248 local terms energy: -141.376119 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -225.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.857906 (E_RNA) where: Base-Base interactions energy: -83.447 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.341 local terms energy: -142.070025 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.120 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -186.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758534 (E_RNA) where: Base-Base interactions energy: -68.920 where: short stacking energy: -57.932 Base-Backbone interact. energy: -1.551 local terms energy: -116.287115 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: 0.960 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: 12 Temperature: 1.350000 Total energy: -187.406873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.406873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.406873 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -38.401 Base-Backbone interact. energy: 1.185 local terms energy: -118.443930 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: 3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -605.089123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089123 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -186.680 Base-Backbone interact. energy: -0.735 local terms energy: -194.671401 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -522.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157337 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -169.160 Base-Backbone interact. energy: -1.545 local terms energy: -180.419692 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -41.216 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: 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -399.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.601580 (E_RNA) where: Base-Base interactions energy: -242.324 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.873 local terms energy: -156.404210 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -362.498227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.498227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.498227 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.773 local terms energy: -153.385944 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -17.287 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -211.827617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.827617 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.624 local terms energy: -121.622606 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -4.722 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -203.735743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.735743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.735743 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -63.305 Base-Backbone interact. energy: 1.140 local terms energy: -130.765132 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: 2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -193.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.573960 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -57.157 Base-Backbone interact. energy: 0.987 local terms energy: -109.564245 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.516 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -601.637030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637030 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -177.734 Base-Backbone interact. energy: -1.057 local terms energy: -185.495018 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -508.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.818613 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.997 local terms energy: -180.469542 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -43.386 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: 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -379.812805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.812805 (E_RNA) where: Base-Base interactions energy: -239.845 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.691 local terms energy: -139.276816 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -19.386 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -416.029525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.029525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029525 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.982 local terms energy: -163.556454 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -26.358 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -219.127308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.127308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.127308 (E_RNA) where: Base-Base interactions energy: -75.232 where: short stacking energy: -69.241 Base-Backbone interact. energy: -1.461 local terms energy: -142.435251 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -0.626 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -196.885217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885217 (E_RNA) where: Base-Base interactions energy: -68.812 where: short stacking energy: -65.716 Base-Backbone interact. energy: 0.259 local terms energy: -128.331850 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -188.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.492445 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -48.498 Base-Backbone interact. energy: -1.140 local terms energy: -109.660114 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: 3.040 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -598.635157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635157 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.863 local terms energy: -204.925923 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -49.200 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -583.978683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.978683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978683 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -175.982 Base-Backbone interact. energy: -1.125 local terms energy: -193.598203 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -556.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502609 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -168.356 Base-Backbone interact. energy: -2.458 local terms energy: -175.401988 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -418.089238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.089238 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -127.140 Base-Backbone interact. energy: 0.848 local terms energy: -171.339343 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -346.699584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.699584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.699584 (E_RNA) where: Base-Base interactions energy: -210.713 where: short stacking energy: -101.068 Base-Backbone interact. energy: -0.715 local terms energy: -135.271468 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -18.906 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -192.406394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406394 (E_RNA) where: Base-Base interactions energy: -77.460 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.412 local terms energy: -114.534098 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -193.944468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.944468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.944468 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.632 local terms energy: -125.475354 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -206.951197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.951197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.951197 (E_RNA) where: Base-Base interactions energy: -73.854 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.653 local terms energy: -132.443649 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -615.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728667 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -184.255 Base-Backbone interact. energy: 0.280 local terms energy: -211.956081 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -40.033 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -582.929522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929522 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -171.091 Base-Backbone interact. energy: -1.213 local terms energy: -190.764195 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -42.158 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -559.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049310 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -164.537 Base-Backbone interact. energy: -1.383 local terms energy: -186.424765 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -25.508 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: 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: -468.246861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.246861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.246861 (E_RNA) where: Base-Base interactions energy: -286.507 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.910 local terms energy: -180.829354 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -387.898757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898757 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.259 local terms energy: -140.904997 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -222.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094606 (E_RNA) where: Base-Base interactions energy: -101.916 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.766 local terms energy: -119.412759 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 5.310 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -200.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740754 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -56.735 Base-Backbone interact. energy: 1.413 local terms energy: -139.486808 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -189.707839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.707839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.707839 (E_RNA) where: Base-Base interactions energy: -64.429 where: short stacking energy: -56.507 Base-Backbone interact. energy: -0.536 local terms energy: -124.742871 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -3.462 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: 17 Temperature: 0.900000 Total energy: -603.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796565 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -177.396 Base-Backbone interact. energy: 0.338 local terms energy: -203.937641 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -599.847797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847797 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -181.318 Base-Backbone interact. energy: -1.790 local terms energy: -182.800787 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -527.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599896 (E_RNA) where: Base-Base interactions energy: -343.479 where: short stacking energy: -154.867 Base-Backbone interact. energy: -1.610 local terms energy: -182.511153 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -503.926703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.926703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926703 (E_RNA) where: Base-Base interactions energy: -323.995 where: short stacking energy: -158.749 Base-Backbone interact. energy: 1.533 local terms energy: -181.464776 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -46.128 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -430.083304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.083304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.083304 (E_RNA) where: Base-Base interactions energy: -275.830 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.470 local terms energy: -153.783879 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -244.899532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.899532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.899532 (E_RNA) where: Base-Base interactions energy: -91.959 where: short stacking energy: -70.480 Base-Backbone interact. energy: -1.701 local terms energy: -151.238670 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -195.543412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.543412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.543412 (E_RNA) where: Base-Base interactions energy: -76.554 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.585 local terms energy: -118.405056 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -188.634523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.634523 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -63.876 Base-Backbone interact. energy: 6.800 local terms energy: -123.273256 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: 0.297 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -619.316417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316417 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -170.232 Base-Backbone interact. energy: -1.095 local terms energy: -203.804931 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -589.178757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178757 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -182.087 Base-Backbone interact. energy: 1.134 local terms energy: -203.402326 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -42.857 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -541.582382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.582382 (E_RNA) where: Base-Base interactions energy: -340.115 where: short stacking energy: -166.769 Base-Backbone interact. energy: -1.425 local terms energy: -200.042162 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -484.048929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048929 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.691 local terms energy: -183.613608 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -431.384177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.384177 (E_RNA) where: Base-Base interactions energy: -285.604 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.621 local terms energy: -145.158644 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -274.932489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932489 (E_RNA) where: Base-Base interactions energy: -139.646 where: short stacking energy: -71.247 Base-Backbone interact. energy: 1.544 local terms energy: -136.829941 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -206.346454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.346454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.346454 (E_RNA) where: Base-Base interactions energy: -79.292 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.523 local terms energy: -126.531837 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -205.750890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.750890 (E_RNA) where: Base-Base interactions energy: -98.435 where: short stacking energy: -90.906 Base-Backbone interact. energy: 1.539 local terms energy: -108.854233 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -607.389880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.389880 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -180.148 Base-Backbone interact. energy: -1.825 local terms energy: -199.423752 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -570.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269306 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -181.991 Base-Backbone interact. energy: -2.584 local terms energy: -190.221008 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -499.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600034 (E_RNA) where: Base-Base interactions energy: -308.335 where: short stacking energy: -153.745 Base-Backbone interact. energy: -1.772 local terms energy: -189.493096 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -557.985166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985166 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -174.980 Base-Backbone interact. energy: 2.251 local terms energy: -187.719882 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -519.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404639 (E_RNA) where: Base-Base interactions energy: -345.912 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.900 local terms energy: -172.591985 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -460.301684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.301684 (E_RNA) where: Base-Base interactions energy: -291.647 where: short stacking energy: -135.542 Base-Backbone interact. energy: -1.401 local terms energy: -167.253891 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -460.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.956810 (E_RNA) where: Base-Base interactions energy: -291.369 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.812 local terms energy: -168.774881 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -43.168 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -319.733830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.733830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.733830 (E_RNA) where: Base-Base interactions energy: -183.229 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.313 local terms energy: -136.191330 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -12.507 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -189.463424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.463424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.463424 (E_RNA) where: Base-Base interactions energy: -72.472 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.660 local terms energy: -116.331427 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -177.537615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.537615 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -42.163 Base-Backbone interact. energy: 0.580 local terms energy: -115.804366 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -616.688333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.688333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.688333 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -194.976 Base-Backbone interact. energy: -1.599 local terms energy: -214.174807 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -567.780968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780968 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -173.350 Base-Backbone interact. energy: 0.586 local terms energy: -199.459495 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -580.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052143 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -177.006 Base-Backbone interact. energy: -1.634 local terms energy: -195.661399 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -24.502 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -490.042732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042732 (E_RNA) where: Base-Base interactions energy: -322.319 where: short stacking energy: -158.062 Base-Backbone interact. energy: -1.112 local terms energy: -166.611843 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -553.113032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.113032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113032 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.499 local terms energy: -184.175730 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -467.825541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.825541 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -138.769 Base-Backbone interact. energy: -1.089 local terms energy: -164.218953 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -480.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146864 (E_RNA) where: Base-Base interactions energy: -307.064 where: short stacking energy: -142.526 Base-Backbone interact. energy: 1.182 local terms energy: -174.264922 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -310.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335398 (E_RNA) where: Base-Base interactions energy: -176.079 where: short stacking energy: -86.778 Base-Backbone interact. energy: -1.518 local terms energy: -132.737757 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -8.565 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -192.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.968553 (E_RNA) where: Base-Base interactions energy: -71.175 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.770 local terms energy: -121.024431 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: 4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -181.663548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.663548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.663548 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.827 local terms energy: -120.257842 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -630.392641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.392641 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -196.616 Base-Backbone interact. energy: 0.452 local terms energy: -215.689390 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -31.493 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -592.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214648 (E_RNA) where: Base-Base interactions energy: -392.931 where: short stacking energy: -181.248 Base-Backbone interact. energy: -1.685 local terms energy: -197.598652 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -26.765 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -560.080655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080655 (E_RNA) where: Base-Base interactions energy: -349.079 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.515 local terms energy: -210.486594 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -544.170848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.170848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.170848 (E_RNA) where: Base-Base interactions energy: -355.320 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.724 local terms energy: -188.126701 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -440.552059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.552059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.552059 (E_RNA) where: Base-Base interactions energy: -271.901 where: short stacking energy: -128.746 Base-Backbone interact. energy: 2.800 local terms energy: -171.450642 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -23.862 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -519.196249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196249 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -165.123 Base-Backbone interact. energy: 4.048 local terms energy: -182.088129 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -443.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334510 (E_RNA) where: Base-Base interactions energy: -293.154 where: short stacking energy: -120.931 Base-Backbone interact. energy: 0.030 local terms energy: -150.210446 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.509 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -223.956294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956294 (E_RNA) where: Base-Base interactions energy: -86.926 where: short stacking energy: -85.166 Base-Backbone interact. energy: 1.140 local terms energy: -138.170551 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -283.324496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.324496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324496 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -93.833 Base-Backbone interact. energy: 4.508 local terms energy: -139.191418 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -179.778711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778711 (E_RNA) where: Base-Base interactions energy: -59.970 where: short stacking energy: -46.336 Base-Backbone interact. energy: 1.843 local terms energy: -121.651516 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -634.865230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.865230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.865230 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -205.615 Base-Backbone interact. energy: 1.090 local terms energy: -215.452594 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -56.178 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -606.965702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965702 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -180.798 Base-Backbone interact. energy: 1.083 local terms energy: -205.951833 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -557.811420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811420 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -157.232 Base-Backbone interact. energy: -1.378 local terms energy: -187.713192 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -21.199 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -564.259896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259896 (E_RNA) where: Base-Base interactions energy: -373.669 where: short stacking energy: -174.570 Base-Backbone interact. energy: 0.877 local terms energy: -191.468050 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -545.385982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.385982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385982 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.763 local terms energy: -169.777207 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -419.925863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.925863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925863 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.541 local terms energy: -168.678574 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -453.439756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.439756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.439756 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -114.266 Base-Backbone interact. energy: -0.281 local terms energy: -170.704784 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -221.922427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.922427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.922427 (E_RNA) where: Base-Base interactions energy: -104.105 where: short stacking energy: -84.669 Base-Backbone interact. energy: 6.370 local terms energy: -124.187234 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -266.430379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.430379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.430379 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -78.881 Base-Backbone interact. energy: -1.048 local terms energy: -130.218781 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -13.226 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -172.424027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.424027 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.460 local terms energy: -111.404630 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -625.681896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.681896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.681896 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -194.723 Base-Backbone interact. energy: -1.854 local terms energy: -210.333409 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -32.947 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -595.490679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490679 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -181.282 Base-Backbone interact. energy: -1.822 local terms energy: -201.697228 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -562.895319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895319 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -158.022 Base-Backbone interact. energy: -1.291 local terms energy: -189.159493 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -585.594597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594597 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.461 local terms energy: -191.577710 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -534.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025385 (E_RNA) where: Base-Base interactions energy: -344.658 where: short stacking energy: -154.260 Base-Backbone interact. energy: 3.414 local terms energy: -192.781305 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -469.521736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521736 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.437 local terms energy: -161.574558 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -408.937866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.937866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.937866 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -119.325 Base-Backbone interact. energy: 2.923 local terms energy: -158.342019 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -201.892820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.892820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.892820 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -40.986 Base-Backbone interact. energy: 0.202 local terms energy: -113.484857 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: 16.627 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -209.577370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.577370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.577370 (E_RNA) where: Base-Base interactions energy: -90.020 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.759 local terms energy: -118.798174 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -181.398246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.398246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.398246 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -42.229 Base-Backbone interact. energy: 2.479 local terms energy: -118.124155 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -660.314319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.314319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.314319 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.212 local terms energy: -220.771594 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -605.724839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724839 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -177.208 Base-Backbone interact. energy: -1.564 local terms energy: -202.642910 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -59.615 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -619.218313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.218313 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.775 local terms energy: -209.853440 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.752 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -534.778991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778991 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -153.452 Base-Backbone interact. energy: -2.748 local terms energy: -174.735808 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -536.632689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.632689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632689 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -155.261 Base-Backbone interact. energy: 0.961 local terms energy: -186.887500 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -472.231594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.231594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.231594 (E_RNA) where: Base-Base interactions energy: -314.024 where: short stacking energy: -139.920 Base-Backbone interact. energy: 2.064 local terms energy: -160.272060 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -367.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042996 (E_RNA) where: Base-Base interactions energy: -218.708 where: short stacking energy: -108.568 Base-Backbone interact. energy: -1.612 local terms energy: -146.723667 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -244.763409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.763409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763409 (E_RNA) where: Base-Base interactions energy: -125.472 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.759 local terms energy: -118.532830 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -233.795508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.795508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.795508 (E_RNA) where: Base-Base interactions energy: -100.594 where: short stacking energy: -73.958 Base-Backbone interact. energy: 6.788 local terms energy: -139.989762 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -194.922815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.922815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.922815 (E_RNA) where: Base-Base interactions energy: -75.668 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.041 local terms energy: -119.213473 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -646.491798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.491798 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -205.565 Base-Backbone interact. energy: -0.824 local terms energy: -223.206916 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -643.992787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.992787 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -188.026 Base-Backbone interact. energy: 0.885 local terms energy: -208.545969 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -602.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251625 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -166.110 Base-Backbone interact. energy: -1.762 local terms energy: -198.795570 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -529.612884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612884 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.476 local terms energy: -189.027647 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -540.254663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.254663 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -144.116 Base-Backbone interact. energy: -2.193 local terms energy: -182.613904 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -35.968 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -484.688037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.688037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.688037 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.864 local terms energy: -170.818270 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -39.095 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -360.180548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.180548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.180548 (E_RNA) where: Base-Base interactions energy: -206.067 where: short stacking energy: -107.029 Base-Backbone interact. energy: 1.800 local terms energy: -155.913670 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -244.524804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.524804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.524804 (E_RNA) where: Base-Base interactions energy: -104.817 where: short stacking energy: -74.180 Base-Backbone interact. energy: 0.832 local terms energy: -140.539880 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -215.645164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.645164 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.583 local terms energy: -143.916642 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -2.647 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: 25 Temperature: 1.350000 Total energy: -179.897367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.897367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.897367 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -42.850 Base-Backbone interact. energy: -0.453 local terms energy: -116.088643 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -644.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.278668 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -190.477 Base-Backbone interact. energy: -1.235 local terms energy: -199.932340 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -53.417 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: 26 Temperature: 0.950000 Total energy: -628.322644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.322644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.322644 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -187.590 Base-Backbone interact. energy: -1.069 local terms energy: -206.644543 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -601.677342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677342 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -172.605 Base-Backbone interact. energy: -1.589 local terms energy: -196.073379 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.016 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -526.267983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267983 (E_RNA) where: Base-Base interactions energy: -339.346 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.491 local terms energy: -187.412309 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -37.356 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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -540.463493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463493 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -156.424 Base-Backbone interact. energy: -2.129 local terms energy: -181.234485 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -537.230367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230367 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.346 local terms energy: -174.579912 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -41.904 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: 26 Temperature: 1.200000 Total energy: -367.435973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435973 (E_RNA) where: Base-Base interactions energy: -211.742 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.773 local terms energy: -154.921235 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -231.780790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.780790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.780790 (E_RNA) where: Base-Base interactions energy: -97.964 where: short stacking energy: -62.797 Base-Backbone interact. energy: 2.789 local terms energy: -136.605563 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -4.706 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -230.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.121269 (E_RNA) where: Base-Base interactions energy: -96.412 where: short stacking energy: -64.664 Base-Backbone interact. energy: 1.344 local terms energy: -135.053794 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -203.274399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.274399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.274399 (E_RNA) where: Base-Base interactions energy: -82.051 where: short stacking energy: -48.506 Base-Backbone interact. energy: 0.768 local terms energy: -121.990574 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -3.727 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -659.352636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.352636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.352636 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -194.930 Base-Backbone interact. energy: -0.337 local terms energy: -216.111733 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -628.027067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.027067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.027067 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -188.585 Base-Backbone interact. energy: -1.086 local terms energy: -219.276413 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -614.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.757092 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -187.651 Base-Backbone interact. energy: -0.647 local terms energy: -204.800808 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -548.019083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019083 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -150.218 Base-Backbone interact. energy: 4.978 local terms energy: -185.732764 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.128991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128991 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.503 local terms energy: -173.411273 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -41.900 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -546.139811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.139811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139811 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.986 local terms energy: -174.870819 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.141 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -366.063705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.063705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.063705 (E_RNA) where: Base-Base interactions energy: -211.486 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.199 local terms energy: -154.379510 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -206.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678817 (E_RNA) where: Base-Base interactions energy: -79.629 where: short stacking energy: -54.885 Base-Backbone interact. energy: 2.335 local terms energy: -129.384289 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: 5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -216.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.209467 (E_RNA) where: Base-Base interactions energy: -76.368 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.489 local terms energy: -139.352089 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -268.283360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.283360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.283360 (E_RNA) where: Base-Base interactions energy: -147.564 where: short stacking energy: -75.623 Base-Backbone interact. energy: -1.242 local terms energy: -119.477799 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -660.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.044768 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -194.415 Base-Backbone interact. energy: 0.581 local terms energy: -219.105757 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -636.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.657530 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -190.655 Base-Backbone interact. energy: -0.678 local terms energy: -212.740060 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -614.501404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501404 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.021 local terms energy: -208.873218 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -26.386 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -546.512308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512308 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -142.665 Base-Backbone interact. energy: -1.763 local terms energy: -182.687150 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -579.308427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308427 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -157.674 Base-Backbone interact. energy: 1.397 local terms energy: -174.604372 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.175 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -533.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696898 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.036 local terms energy: -164.674350 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -328.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.753017 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -99.397 Base-Backbone interact. energy: -1.100 local terms energy: -138.701691 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -243.314987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.314987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.314987 (E_RNA) where: Base-Base interactions energy: -112.543 where: short stacking energy: -73.741 Base-Backbone interact. energy: 4.574 local terms energy: -135.346142 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -267.686160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.686160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686160 (E_RNA) where: Base-Base interactions energy: -137.933 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.289 local terms energy: -129.463309 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -181.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.553719 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -55.475 Base-Backbone interact. energy: 0.468 local terms energy: -119.830806 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -665.312050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.312050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.312050 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -196.000 Base-Backbone interact. energy: -2.003 local terms energy: -220.180626 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -620.775046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.775046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.775046 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -186.527 Base-Backbone interact. energy: -1.711 local terms energy: -210.545488 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -56.706 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: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -597.844608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844608 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -179.029 Base-Backbone interact. energy: -1.610 local terms energy: -208.638295 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -23.943 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -595.429490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.429490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429490 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -167.628 Base-Backbone interact. energy: -1.088 local terms energy: -193.189207 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -528.766594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.766594 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -150.569 Base-Backbone interact. energy: 1.409 local terms energy: -169.871525 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -509.195817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.195817 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.593 local terms energy: -181.671851 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -299.291799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.291799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.291799 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -91.414 Base-Backbone interact. energy: -2.601 local terms energy: -129.296272 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -4.535 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: 29 Temperature: 1.250000 Total energy: -273.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629390 (E_RNA) where: Base-Base interactions energy: -143.369 where: short stacking energy: -88.090 Base-Backbone interact. energy: 0.078 local terms energy: -130.338686 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -188.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.781716 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -58.086 Base-Backbone interact. energy: -0.111 local terms energy: -108.484619 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: 5.061 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -180.479215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.479215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479215 (E_RNA) where: Base-Base interactions energy: -61.559 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.195 local terms energy: -118.725047 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -669.870287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.870287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.870287 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.719 local terms energy: -215.457018 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -622.643284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.643284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.643284 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -195.988 Base-Backbone interact. energy: -0.738 local terms energy: -205.085405 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -608.836845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836845 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -182.810 Base-Backbone interact. energy: -0.886 local terms energy: -212.607874 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -54.656 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -584.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.344278 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.841 local terms energy: -193.520949 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -24.681 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.973472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.973472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973472 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.692 local terms energy: -190.509541 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -514.277603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277603 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -130.861 Base-Backbone interact. energy: 4.408 local terms energy: -175.790399 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -33.848 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -296.169657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.169657 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.614 local terms energy: -137.191525 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -313.734227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734227 (E_RNA) where: Base-Base interactions energy: -181.901 where: short stacking energy: -96.616 Base-Backbone interact. energy: -1.701 local terms energy: -130.131402 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.649 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -198.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.418469 (E_RNA) where: Base-Base interactions energy: -82.346 where: short stacking energy: -58.286 Base-Backbone interact. energy: 0.786 local terms energy: -116.858662 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -16.319 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -188.814428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814428 (E_RNA) where: Base-Base interactions energy: -67.626 where: short stacking energy: -47.005 Base-Backbone interact. energy: -1.165 local terms energy: -120.023920 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -673.011760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.011760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.011760 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -205.817 Base-Backbone interact. energy: -0.965 local terms energy: -218.102576 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -54.016 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -615.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646969 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -172.062 Base-Backbone interact. energy: 0.377 local terms energy: -205.048312 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -599.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831175 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -181.916 Base-Backbone interact. energy: -2.263 local terms energy: -204.081590 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -577.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570859 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.581 local terms energy: -185.241071 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -43.986 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: 31 Temperature: 1.100000 Total energy: -543.222387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222387 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -168.424 Base-Backbone interact. energy: -1.825 local terms energy: -187.678519 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -31.596 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -508.747418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.747418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.747418 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -151.256 Base-Backbone interact. energy: -2.071 local terms energy: -148.988185 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -326.508456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.508456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.508456 (E_RNA) where: Base-Base interactions energy: -168.254 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.344 local terms energy: -157.909787 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -232.688439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.688439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.688439 (E_RNA) where: Base-Base interactions energy: -95.529 where: short stacking energy: -64.593 Base-Backbone interact. energy: -2.893 local terms energy: -134.267055 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -277.716854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.716854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.716854 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -76.400 Base-Backbone interact. energy: -1.107 local terms energy: -126.687159 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -184.308555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.308555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.308555 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.331 local terms energy: -114.458917 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -669.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.997543 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -200.212 Base-Backbone interact. energy: 0.485 local terms energy: -222.577160 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -621.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.940557 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -186.573 Base-Backbone interact. energy: -0.966 local terms energy: -217.697584 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -599.891521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891521 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.851 local terms energy: -207.175087 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -53.976 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -579.907755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907755 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -179.540 Base-Backbone interact. energy: -1.129 local terms energy: -176.887015 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -501.873304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873304 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -139.453 Base-Backbone interact. energy: -2.587 local terms energy: -167.283023 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -35.866 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -517.565815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565815 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -160.573 Base-Backbone interact. energy: 2.097 local terms energy: -173.336695 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -39.039 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -337.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.141988 (E_RNA) where: Base-Base interactions energy: -181.158 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.227 local terms energy: -155.756276 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -206.961036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.961036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.961036 (E_RNA) where: Base-Base interactions energy: -91.537 where: short stacking energy: -75.960 Base-Backbone interact. energy: -2.015 local terms energy: -113.408489 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -1.882 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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -258.435219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.435219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.435219 (E_RNA) where: Base-Base interactions energy: -124.167 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.893 local terms energy: -133.375919 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -187.778000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.778000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.778000 (E_RNA) where: Base-Base interactions energy: -66.898 where: short stacking energy: -60.328 Base-Backbone interact. energy: 0.319 local terms energy: -121.199398 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: 8.175 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -662.789868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.789868 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.669 local terms energy: -216.340471 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -630.773267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.773267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773267 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -188.343 Base-Backbone interact. energy: 0.303 local terms energy: -218.045735 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -57.156 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -589.569599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569599 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -185.770 Base-Backbone interact. energy: 1.927 local terms energy: -196.508170 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -27.236 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -579.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124841 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -165.503 Base-Backbone interact. energy: -1.348 local terms energy: -182.105737 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -45.883 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -504.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638554 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -134.023 Base-Backbone interact. energy: 0.997 local terms energy: -184.508330 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -518.729866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729866 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -152.067 Base-Backbone interact. energy: -1.432 local terms energy: -180.799383 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -322.318561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.318561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.318561 (E_RNA) where: Base-Base interactions energy: -182.783 where: short stacking energy: -109.349 Base-Backbone interact. energy: 0.032 local terms energy: -139.568108 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -269.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353573 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.353 local terms energy: -121.120700 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -190.945861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.945861 (E_RNA) where: Base-Base interactions energy: -70.426 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.384 local terms energy: -120.136014 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -200.786374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786374 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.913 local terms energy: -126.921407 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: 3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -645.166699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.166699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.166699 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -203.101 Base-Backbone interact. energy: -2.122 local terms energy: -210.310894 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -59.286 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -654.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.943084 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -199.002 Base-Backbone interact. energy: -0.756 local terms energy: -203.031910 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -56.225 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -589.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910062 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -191.243 Base-Backbone interact. energy: -0.440 local terms energy: -191.882072 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -575.069060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069060 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -157.906 Base-Backbone interact. energy: 0.442 local terms energy: -184.422980 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.986 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: 34 Temperature: 1.100000 Total energy: -530.002466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002466 (E_RNA) where: Base-Base interactions energy: -356.282 where: short stacking energy: -152.763 Base-Backbone interact. energy: 0.075 local terms energy: -173.796249 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -460.144008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144008 (E_RNA) where: Base-Base interactions energy: -285.811 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.927 local terms energy: -173.406359 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -326.132302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.132302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.132302 (E_RNA) where: Base-Base interactions energy: -182.091 where: short stacking energy: -112.128 Base-Backbone interact. energy: 0.115 local terms energy: -144.156252 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -281.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495281 (E_RNA) where: Base-Base interactions energy: -143.816 where: short stacking energy: -92.039 Base-Backbone interact. energy: -1.182 local terms energy: -136.497052 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -14.001 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -204.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062560 (E_RNA) where: Base-Base interactions energy: -77.351 where: short stacking energy: -56.800 Base-Backbone interact. energy: -1.271 local terms energy: -125.440356 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.881 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: 34 Temperature: 1.350000 Total energy: -181.469287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.469287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.469287 (E_RNA) where: Base-Base interactions energy: -64.887 where: short stacking energy: -61.029 Base-Backbone interact. energy: 2.350 local terms energy: -118.932050 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -652.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.233760 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -210.791 Base-Backbone interact. energy: -1.645 local terms energy: -210.616973 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -54.512 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -651.116154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.116154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.116154 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -194.330 Base-Backbone interact. energy: -0.192 local terms energy: -202.456137 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -591.745901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.745901 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -190.519 Base-Backbone interact. energy: 2.568 local terms energy: -204.936446 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -51.993 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: 35 Temperature: 1.050000 Total energy: -576.216911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216911 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.408 local terms energy: -179.891482 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -551.463399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463399 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -171.813 Base-Backbone interact. energy: 0.028 local terms energy: -203.844110 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -431.343256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.343256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.343256 (E_RNA) where: Base-Base interactions energy: -285.477 where: short stacking energy: -120.764 Base-Backbone interact. energy: -0.923 local terms energy: -144.943250 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -336.875535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.875535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.875535 (E_RNA) where: Base-Base interactions energy: -190.964 where: short stacking energy: -111.414 Base-Backbone interact. energy: 4.527 local terms energy: -150.438759 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -221.728494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.728494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.728494 (E_RNA) where: Base-Base interactions energy: -105.726 where: short stacking energy: -65.785 Base-Backbone interact. energy: 2.255 local terms energy: -118.258383 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: 3.595 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -209.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.845812 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -70.882 Base-Backbone interact. energy: -2.575 local terms energy: -128.502987 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -15.547 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -190.475664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.475664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.475664 (E_RNA) where: Base-Base interactions energy: -75.004 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.497 local terms energy: -114.974558 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -8.512 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -639.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335809 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -200.353 Base-Backbone interact. energy: -0.437 local terms energy: -207.534847 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -667.746970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.746970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.746970 (E_RNA) where: Base-Base interactions energy: -458.700 where: short stacking energy: -199.428 Base-Backbone interact. energy: 1.874 local terms energy: -210.920324 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -608.249318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.249318 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -187.611 Base-Backbone interact. energy: 0.473 local terms energy: -195.931315 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -49.551 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -581.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807313 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.967 local terms energy: -197.908255 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -605.535466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535466 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -182.515 Base-Backbone interact. energy: 0.329 local terms energy: -201.749581 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -437.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.524380 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -128.498 Base-Backbone interact. energy: -1.047 local terms energy: -176.875401 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -330.668011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.668011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.668011 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -112.243 Base-Backbone interact. energy: 0.187 local terms energy: -142.562334 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -14.327 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -209.799417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.799417 (E_RNA) where: Base-Base interactions energy: -67.218 where: short stacking energy: -52.362 Base-Backbone interact. energy: -1.859 local terms energy: -140.722669 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -194.750743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.750743 (E_RNA) where: Base-Base interactions energy: -61.554 where: short stacking energy: -53.040 Base-Backbone interact. energy: 3.171 local terms energy: -136.367633 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -9.595 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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -193.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.990251 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.346 local terms energy: -133.027060 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -8.791 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: 37 Temperature: 0.900000 Total energy: -643.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.228858 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -203.484 Base-Backbone interact. energy: 0.020 local terms energy: -215.925476 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -56.576 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -647.093301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093301 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -189.557 Base-Backbone interact. energy: 4.421 local terms energy: -205.603771 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -590.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181680 (E_RNA) where: Base-Base interactions energy: -385.614 where: short stacking energy: -177.319 Base-Backbone interact. energy: 0.036 local terms energy: -204.603712 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -618.658277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.658277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.658277 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -189.267 Base-Backbone interact. energy: -0.819 local terms energy: -196.711105 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -572.998487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998487 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -169.066 Base-Backbone interact. energy: -1.120 local terms energy: -184.723700 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -444.764505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764505 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -128.437 Base-Backbone interact. energy: 1.203 local terms energy: -172.675766 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -24.647 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -414.897433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.897433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.897433 (E_RNA) where: Base-Base interactions energy: -255.620 where: short stacking energy: -112.840 Base-Backbone interact. energy: -1.336 local terms energy: -157.941261 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -25.629 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: 37 Temperature: 1.250000 Total energy: -256.386122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.386122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386122 (E_RNA) where: Base-Base interactions energy: -105.994 where: short stacking energy: -67.249 Base-Backbone interact. energy: 2.430 local terms energy: -152.822063 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -217.102327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102327 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -64.864 Base-Backbone interact. energy: 0.587 local terms energy: -125.420490 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -175.923852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.923852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.923852 (E_RNA) where: Base-Base interactions energy: -57.009 where: short stacking energy: -46.837 Base-Backbone interact. energy: 2.142 local terms energy: -121.056852 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -0.876 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: 38 Temperature: 0.900000 Total energy: -641.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006975 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -197.698 Base-Backbone interact. energy: -1.836 local terms energy: -217.312301 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -655.307413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.307413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.307413 (E_RNA) where: Base-Base interactions energy: -455.612 where: short stacking energy: -191.622 Base-Backbone interact. energy: -0.476 local terms energy: -199.218724 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -636.708401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.708401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.708401 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.127 local terms energy: -209.511732 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -562.613847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613847 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.812 local terms energy: -197.723530 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -569.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118249 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -164.007 Base-Backbone interact. energy: -1.068 local terms energy: -176.400196 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -435.202845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.202845 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.793 local terms energy: -155.797322 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -424.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.216046 (E_RNA) where: Base-Base interactions energy: -265.675 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.718 local terms energy: -157.822956 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -251.112604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.112604 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.567 local terms energy: -156.398470 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -32.084 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: 38 Temperature: 1.300000 Total energy: -192.241079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.241079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241079 (E_RNA) where: Base-Base interactions energy: -70.379 where: short stacking energy: -62.864 Base-Backbone interact. energy: 1.170 local terms energy: -123.032170 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.790 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -198.362860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.362860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.362860 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -54.448 Base-Backbone interact. energy: 0.177 local terms energy: -119.571652 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -626.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.475204 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -195.872 Base-Backbone interact. energy: -0.841 local terms energy: -213.024982 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -650.123124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.123124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.123124 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -196.055 Base-Backbone interact. energy: -0.434 local terms energy: -219.494152 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -666.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.518720 (E_RNA) where: Base-Base interactions energy: -462.430 where: short stacking energy: -193.127 Base-Backbone interact. energy: 1.702 local terms energy: -205.790547 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.774 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.498610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498610 (E_RNA) where: Base-Base interactions energy: -373.834 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.549 local terms energy: -190.116038 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -552.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976225 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -172.069 Base-Backbone interact. energy: 0.658 local terms energy: -189.623056 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -25.576 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -417.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.465805 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -131.161 Base-Backbone interact. energy: 0.877 local terms energy: -148.153990 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -411.185534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185534 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -122.772 Base-Backbone interact. energy: 3.169 local terms energy: -147.325714 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -22.563 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -203.264559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264559 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.790 local terms energy: -135.409546 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -205.753794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.753794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753794 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -56.827 Base-Backbone interact. energy: 4.640 local terms energy: -116.019793 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -173.020607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.020607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.020607 (E_RNA) where: Base-Base interactions energy: -63.348 where: short stacking energy: -52.453 Base-Backbone interact. energy: -1.074 local terms energy: -108.598648 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -675.907259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.907259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.907259 (E_RNA) where: Base-Base interactions energy: -455.265 where: short stacking energy: -196.758 Base-Backbone interact. energy: -0.692 local terms energy: -219.950062 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -54.835 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: 40 Temperature: 0.950000 Total energy: -612.500981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.500981 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -198.765 Base-Backbone interact. energy: -0.329 local terms energy: -207.448091 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -660.718530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.718530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.718530 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -192.653 Base-Backbone interact. energy: -1.151 local terms energy: -214.027524 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -593.713886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713886 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -169.947 Base-Backbone interact. energy: 4.678 local terms energy: -189.832175 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -553.162061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162061 (E_RNA) where: Base-Base interactions energy: -361.076 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.434 local terms energy: -191.651822 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.536 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -419.269262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.269262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.269262 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -119.556 Base-Backbone interact. energy: 0.035 local terms energy: -180.646629 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -28.608 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -398.690403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.690403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.690403 (E_RNA) where: Base-Base interactions energy: -250.205 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.370 local terms energy: -148.115769 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -220.922327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.922327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.922327 (E_RNA) where: Base-Base interactions energy: -74.689 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.879 local terms energy: -145.354689 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -10.633 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -194.774997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.774997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.774997 (E_RNA) where: Base-Base interactions energy: -75.597 where: short stacking energy: -62.998 Base-Backbone interact. energy: 1.478 local terms energy: -120.656168 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -2.870 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -198.054046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.054046 (E_RNA) where: Base-Base interactions energy: -78.505 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.759 local terms energy: -118.790300 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -675.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.908299 (E_RNA) where: Base-Base interactions energy: -456.037 where: short stacking energy: -199.227 Base-Backbone interact. energy: -1.322 local terms energy: -218.549552 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -664.716285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.716285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.716285 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -188.719 Base-Backbone interact. energy: -1.026 local terms energy: -218.844867 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -607.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178089 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.388 local terms energy: -217.993748 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -593.016048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016048 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -177.106 Base-Backbone interact. energy: -1.505 local terms energy: -186.711905 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -542.479846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479846 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.831 local terms energy: -185.119927 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -451.740981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.740981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.740981 (E_RNA) where: Base-Base interactions energy: -291.539 where: short stacking energy: -137.832 Base-Backbone interact. energy: 2.952 local terms energy: -163.154008 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -385.182772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182772 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.431 local terms energy: -148.302066 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -15.717 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -231.736717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.736717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.736717 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -59.631 Base-Backbone interact. energy: -0.530 local terms energy: -129.585253 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -0.140 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -223.059930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.059930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.059930 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -63.182 Base-Backbone interact. energy: 1.335 local terms energy: -119.550351 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: 10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -183.883978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.883978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.883978 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.317 local terms energy: -111.592770 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -2.247 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -692.632103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.632103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.632103 (E_RNA) where: Base-Base interactions energy: -484.828 where: short stacking energy: -213.533 Base-Backbone interact. energy: 1.340 local terms energy: -209.144092 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -61.030 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -653.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.671519 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -193.111 Base-Backbone interact. energy: 0.256 local terms energy: -218.374677 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -51.468 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -616.210003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.210003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.210003 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -186.236 Base-Backbone interact. energy: -0.770 local terms energy: -205.107864 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -48.738 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -586.081082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081082 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -178.489 Base-Backbone interact. energy: -0.499 local terms energy: -196.203301 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.866 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -534.829338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829338 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.058 local terms energy: -186.288403 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -497.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051589 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -149.359 Base-Backbone interact. energy: -1.544 local terms energy: -150.910481 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -34.070 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -383.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530935 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -122.648 Base-Backbone interact. energy: 0.203 local terms energy: -151.994638 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -274.019857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.019857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.019857 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -80.731 Base-Backbone interact. energy: 0.631 local terms energy: -124.072552 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -11.601 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -234.987972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.987972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.987972 (E_RNA) where: Base-Base interactions energy: -105.739 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.397 local terms energy: -128.851476 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -193.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.122709 (E_RNA) where: Base-Base interactions energy: -77.098 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.950 local terms energy: -115.074654 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: 10.280 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -705.185098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185098 (E_RNA) where: Base-Base interactions energy: -486.118 where: short stacking energy: -206.272 Base-Backbone interact. energy: -2.975 local terms energy: -216.092863 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -59.959 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: 43 Temperature: 0.950000 Total energy: -664.156460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.156460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.156460 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.423 local terms energy: -221.467131 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -55.847 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -595.619732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619732 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.332 local terms energy: -198.674844 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -595.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926486 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.180 local terms energy: -203.619147 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -519.737962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737962 (E_RNA) where: Base-Base interactions energy: -328.127 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.590 local terms energy: -191.020692 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -538.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468336 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.653 local terms energy: -192.072035 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -394.467517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467517 (E_RNA) where: Base-Base interactions energy: -246.383 where: short stacking energy: -123.841 Base-Backbone interact. energy: -1.017 local terms energy: -147.067028 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -310.904039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.904039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.904039 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -113.994 Base-Backbone interact. energy: 1.486 local terms energy: -131.394418 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -255.383100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.383100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.383100 (E_RNA) where: Base-Base interactions energy: -123.841 where: short stacking energy: -84.591 Base-Backbone interact. energy: 0.062 local terms energy: -131.604592 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -180.805032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.805032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.805032 (E_RNA) where: Base-Base interactions energy: -75.531 where: short stacking energy: -38.720 Base-Backbone interact. energy: 0.054 local terms energy: -105.327909 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -700.322352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.322352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.322352 (E_RNA) where: Base-Base interactions energy: -475.095 where: short stacking energy: -209.553 Base-Backbone interact. energy: -3.108 local terms energy: -222.119446 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -668.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.675970 (E_RNA) where: Base-Base interactions energy: -461.725 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.420 local terms energy: -206.530910 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -609.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031422 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -191.510 Base-Backbone interact. energy: -0.382 local terms energy: -206.881475 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -59.745 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -594.736774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736774 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -165.168 Base-Backbone interact. energy: -1.323 local terms energy: -186.804787 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -577.381468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381468 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.553 local terms energy: -194.466578 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -530.970830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.970830 (E_RNA) where: Base-Base interactions energy: -346.279 where: short stacking energy: -170.253 Base-Backbone interact. energy: 0.436 local terms energy: -185.128369 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -303.446944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.446944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.446944 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.252 local terms energy: -146.482718 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -11.742 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.657438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.657438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.657438 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -122.837 Base-Backbone interact. energy: 2.219 local terms energy: -154.527253 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -26.303 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: 44 Temperature: 1.300000 Total energy: -190.731697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.731697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.731697 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -54.716 Base-Backbone interact. energy: 1.639 local terms energy: -120.630118 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -218.046687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.046687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046687 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -61.860 Base-Backbone interact. energy: -1.958 local terms energy: -130.664129 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -700.959742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.959742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.959742 (E_RNA) where: Base-Base interactions energy: -485.372 where: short stacking energy: -205.708 Base-Backbone interact. energy: 1.102 local terms energy: -216.690015 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -676.880213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.880213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.880213 (E_RNA) where: Base-Base interactions energy: -471.332 where: short stacking energy: -198.462 Base-Backbone interact. energy: 0.747 local terms energy: -206.294834 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -52.573 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -616.731362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.731362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.731362 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -189.766 Base-Backbone interact. energy: -0.291 local terms energy: -212.902185 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -622.561452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.561452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.561452 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.234 local terms energy: -192.759572 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -576.789974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789974 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -162.278 Base-Backbone interact. energy: -1.220 local terms energy: -185.075400 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233092 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.705 local terms energy: -170.621791 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -345.864242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.864242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.864242 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -123.718 Base-Backbone interact. energy: 1.737 local terms energy: -159.631698 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -20.433 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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -396.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.863505 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.707 local terms energy: -158.421450 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -188.072009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.072009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.072009 (E_RNA) where: Base-Base interactions energy: -81.217 where: short stacking energy: -61.468 Base-Backbone interact. energy: -1.202 local terms energy: -105.652750 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -186.790420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.790420 (E_RNA) where: Base-Base interactions energy: -89.032 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.231 local terms energy: -97.527545 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -1.243 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -663.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.231837 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -197.278 Base-Backbone interact. energy: -0.693 local terms energy: -204.828997 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -689.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.709183 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -204.374 Base-Backbone interact. energy: -0.523 local terms energy: -223.775026 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -648.993894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.993894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.993894 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -199.440 Base-Backbone interact. energy: -0.626 local terms energy: -226.235258 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -589.541059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541059 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.137 local terms energy: -202.097721 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -60.784 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: 46 Temperature: 1.100000 Total energy: -540.867337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867337 (E_RNA) where: Base-Base interactions energy: -348.028 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.508 local terms energy: -192.331469 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -44.787 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -553.061883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061883 (E_RNA) where: Base-Base interactions energy: -363.060 where: short stacking energy: -153.477 Base-Backbone interact. energy: -2.684 local terms energy: -187.318675 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -414.952175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.952175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.952175 (E_RNA) where: Base-Base interactions energy: -249.671 where: short stacking energy: -136.923 Base-Backbone interact. energy: 0.375 local terms energy: -165.656469 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -31.287 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -347.825341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.825341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.825341 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -129.316 Base-Backbone interact. energy: 3.184 local terms energy: -145.651630 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -225.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.512602 (E_RNA) where: Base-Base interactions energy: -114.061 where: short stacking energy: -67.209 Base-Backbone interact. energy: 6.400 local terms energy: -117.852233 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -0.087 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: 46 Temperature: 1.350000 Total energy: -181.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432605 (E_RNA) where: Base-Base interactions energy: -78.316 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.504 local terms energy: -102.612404 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -677.663503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.663503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.663503 (E_RNA) where: Base-Base interactions energy: -462.252 where: short stacking energy: -204.700 Base-Backbone interact. energy: -1.893 local terms energy: -213.518825 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -679.130939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.130939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.130939 (E_RNA) where: Base-Base interactions energy: -461.737 where: short stacking energy: -203.150 Base-Backbone interact. energy: -1.013 local terms energy: -216.380946 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -64.721 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -637.273185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.273185 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.391 local terms energy: -213.914600 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -588.925017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925017 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.786 local terms energy: -190.285437 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -555.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885568 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.803 local terms energy: -195.025286 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -532.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693111 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -151.117 Base-Backbone interact. energy: -1.014 local terms energy: -174.586787 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -408.209079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.209079 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -123.680 Base-Backbone interact. energy: -1.158 local terms energy: -160.702908 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -300.450255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450255 (E_RNA) where: Base-Base interactions energy: -159.289 where: short stacking energy: -97.915 Base-Backbone interact. energy: 0.417 local terms energy: -141.578466 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -238.279601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.279601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.279601 (E_RNA) where: Base-Base interactions energy: -113.049 where: short stacking energy: -57.479 Base-Backbone interact. energy: 0.187 local terms energy: -125.417775 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -175.653582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.653582 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.105 local terms energy: -123.691003 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -696.772187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.772187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.772187 (E_RNA) where: Base-Base interactions energy: -480.150 where: short stacking energy: -209.190 Base-Backbone interact. energy: -1.614 local terms energy: -215.007389 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -63.683 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -663.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.080862 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.285 local terms energy: -221.509348 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -27.527 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -640.241240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.241240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.241240 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -191.978 Base-Backbone interact. energy: -1.163 local terms energy: -201.848768 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -52.733 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -590.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060771 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.408 local terms energy: -198.005057 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -534.786907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786907 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -153.759 Base-Backbone interact. energy: -3.023 local terms energy: -162.196602 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -535.998260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998260 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -169.799 Base-Backbone interact. energy: -1.535 local terms energy: -182.993607 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.144 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: 48 Temperature: 1.200000 Total energy: -410.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.617165 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -122.230 Base-Backbone interact. energy: -3.397 local terms energy: -158.058352 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -256.650433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.650433 (E_RNA) where: Base-Base interactions energy: -142.625 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.000 local terms energy: -114.024843 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -201.586447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.586447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.586447 (E_RNA) where: Base-Base interactions energy: -76.246 where: short stacking energy: -63.696 Base-Backbone interact. energy: -0.597 local terms energy: -124.743950 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: 0.495 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -259.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.031211 (E_RNA) where: Base-Base interactions energy: -144.304 where: short stacking energy: -73.510 Base-Backbone interact. energy: 2.456 local terms energy: -117.183161 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: 2.398 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -694.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.478201 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.560 local terms energy: -219.823166 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -61.498 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -649.557386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.557386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.557386 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -200.946 Base-Backbone interact. energy: 0.361 local terms energy: -222.439210 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -627.097892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.097892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.097892 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -189.658 Base-Backbone interact. energy: 0.159 local terms energy: -219.940156 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -52.108 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -592.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898445 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -168.582 Base-Backbone interact. energy: -1.219 local terms energy: -213.101696 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -50.699 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -535.581074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581074 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -145.243 Base-Backbone interact. energy: -1.708 local terms energy: -171.862651 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -33.474 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: 49 Temperature: 1.150000 Total energy: -559.197418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197418 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -165.243 Base-Backbone interact. energy: -1.211 local terms energy: -182.696468 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -44.860 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -422.296956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.296956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.296956 (E_RNA) where: Base-Base interactions energy: -247.869 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.128 local terms energy: -174.300512 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -30.034 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -290.551103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.551103 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.766 local terms energy: -140.349976 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -238.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.263833 (E_RNA) where: Base-Base interactions energy: -111.050 where: short stacking energy: -59.280 Base-Backbone interact. energy: 0.880 local terms energy: -128.093917 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -180.972469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.972469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.972469 (E_RNA) where: Base-Base interactions energy: -67.899 where: short stacking energy: -47.954 Base-Backbone interact. energy: 0.444 local terms energy: -113.517937 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: 9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -689.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.911259 (E_RNA) where: Base-Base interactions energy: -485.886 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.452 local terms energy: -203.573112 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -658.824880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.824880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.824880 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -207.269 Base-Backbone interact. energy: -0.895 local terms energy: -221.183807 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -57.738 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -619.846388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.846388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.846388 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -183.455 Base-Backbone interact. energy: 1.460 local terms energy: -205.000650 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -621.911490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.911490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.911490 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -194.763 Base-Backbone interact. energy: 0.848 local terms energy: -190.361293 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -26.586 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -580.576324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576324 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.049 local terms energy: -209.100256 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266300 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -149.283 Base-Backbone interact. energy: 0.022 local terms energy: -174.927613 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -405.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144546 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -132.419 Base-Backbone interact. energy: 4.517 local terms energy: -161.525089 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -291.372344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.372344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.372344 (E_RNA) where: Base-Base interactions energy: -160.312 where: short stacking energy: -103.773 Base-Backbone interact. energy: -3.845 local terms energy: -127.215225 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -282.902137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902137 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.446 local terms energy: -136.918502 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -176.406754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.406754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.406754 (E_RNA) where: Base-Base interactions energy: -62.945 where: short stacking energy: -41.293 Base-Backbone interact. energy: 1.144 local terms energy: -114.605823 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -682.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.614890 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.593 local terms energy: -215.112907 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -641.098535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.098535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.098535 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.015 local terms energy: -198.750446 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -619.199878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.199878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.199878 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -189.296 Base-Backbone interact. energy: -0.375 local terms energy: -198.794963 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -622.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.702831 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -204.600 Base-Backbone interact. energy: 0.050 local terms energy: -200.753196 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -561.503427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503427 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.466 local terms energy: -199.937389 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -510.767868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767868 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.521 local terms energy: -167.854195 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -392.490328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490328 (E_RNA) where: Base-Base interactions energy: -231.477 where: short stacking energy: -129.540 Base-Backbone interact. energy: 0.479 local terms energy: -161.492058 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -24.505 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -328.856204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.856204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.856204 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.293 local terms energy: -147.280922 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -296.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.515443 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.702 local terms energy: -137.243901 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -179.142048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.142048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.142048 (E_RNA) where: Base-Base interactions energy: -57.280 where: short stacking energy: -52.112 Base-Backbone interact. energy: 0.978 local terms energy: -122.840046 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -692.487405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.487405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.487405 (E_RNA) where: Base-Base interactions energy: -471.015 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.735 local terms energy: -220.737767 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -660.541592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.541592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.541592 (E_RNA) where: Base-Base interactions energy: -446.544 where: short stacking energy: -210.791 Base-Backbone interact. energy: -0.665 local terms energy: -213.332326 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -54.521 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: 52 Temperature: 1.000000 Total energy: -644.006910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.006910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.006910 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.517 local terms energy: -224.844625 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -34.041 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -605.051670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051670 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.862 local terms energy: -203.422505 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -50.729 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -559.242418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.242418 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.611 local terms energy: -183.834246 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -509.784904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.784904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.784904 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -157.636 Base-Backbone interact. energy: -1.441 local terms energy: -175.016259 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -443.553136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553136 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.749 local terms energy: -173.575873 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -369.754088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.754088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.754088 (E_RNA) where: Base-Base interactions energy: -220.825 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.353 local terms energy: -148.575486 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -309.945107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945107 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.902 local terms energy: -144.902458 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -179.858986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.858986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.858986 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -50.006 Base-Backbone interact. energy: 0.537 local terms energy: -125.670311 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -686.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.894375 (E_RNA) where: Base-Base interactions energy: -463.909 where: short stacking energy: -199.508 Base-Backbone interact. energy: -1.700 local terms energy: -221.285409 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -658.250103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.250103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.250103 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.118 local terms energy: -209.771877 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -24.464 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -619.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.928581 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.482 local terms energy: -198.057967 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -613.668474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668474 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.466 local terms energy: -204.175547 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -597.620317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620317 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.320 local terms energy: -193.403209 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -540.948966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.948966 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.470 local terms energy: -188.513507 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -402.722834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.722834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.722834 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.101 local terms energy: -159.819442 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -28.484 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -371.293311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.293311 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -106.309 Base-Backbone interact. energy: -1.359 local terms energy: -132.932736 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -285.597105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597105 (E_RNA) where: Base-Base interactions energy: -176.720 where: short stacking energy: -95.463 Base-Backbone interact. energy: 2.307 local terms energy: -111.184195 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -186.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762595 (E_RNA) where: Base-Base interactions energy: -83.175 where: short stacking energy: -64.325 Base-Backbone interact. energy: 1.986 local terms energy: -105.572879 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -683.755485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.755485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.755485 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.466 local terms energy: -214.984338 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -662.651529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.651529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.651529 (E_RNA) where: Base-Base interactions energy: -448.731 where: short stacking energy: -209.366 Base-Backbone interact. energy: 0.697 local terms energy: -214.616873 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -29.109 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -607.477850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477850 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.389 local terms energy: -203.186910 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -61.409 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -609.123698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.123698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123698 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -184.301 Base-Backbone interact. energy: -0.743 local terms energy: -201.415666 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.071 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -572.596667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596667 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.704 local terms energy: -194.889231 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -22.324 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -506.570460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570460 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -144.780 Base-Backbone interact. energy: -1.295 local terms energy: -163.490027 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -400.822523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822523 (E_RNA) where: Base-Base interactions energy: -253.427 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.635 local terms energy: -146.760453 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -30.231 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -354.207763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.207763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.207763 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -96.014 Base-Backbone interact. energy: -0.624 local terms energy: -152.147542 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -301.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.761658 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -105.150 Base-Backbone interact. energy: 2.502 local terms energy: -140.046884 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -197.995354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.995354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.995354 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -68.320 Base-Backbone interact. energy: -1.198 local terms energy: -122.294076 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: 4.028 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -681.214123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.214123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.214123 (E_RNA) where: Base-Base interactions energy: -464.878 where: short stacking energy: -193.044 Base-Backbone interact. energy: -1.013 local terms energy: -215.322336 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -56.905 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: 55 Temperature: 0.950000 Total energy: -652.239734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.239734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.239734 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -203.611 Base-Backbone interact. energy: -0.411 local terms energy: -197.997629 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -608.987047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987047 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -193.818 Base-Backbone interact. energy: 0.063 local terms energy: -207.031111 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -49.059 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -583.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548553 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.271 local terms energy: -178.891703 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -612.428906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.428906 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -194.742 Base-Backbone interact. energy: 0.801 local terms energy: -200.483646 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -55.653 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -507.895516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895516 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -138.710 Base-Backbone interact. energy: -1.032 local terms energy: -178.809846 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -365.147718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.147718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.147718 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.864 local terms energy: -135.458834 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -371.680161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.680161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.680161 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.955 local terms energy: -143.637414 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -268.258341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258341 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.478 local terms energy: -133.209622 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -183.270622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.270622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.270622 (E_RNA) where: Base-Base interactions energy: -74.120 where: short stacking energy: -51.895 Base-Backbone interact. energy: -1.626 local terms energy: -107.524811 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 5.694 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -667.192034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.192034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.192034 (E_RNA) where: Base-Base interactions energy: -457.400 where: short stacking energy: -188.450 Base-Backbone interact. energy: -1.289 local terms energy: -208.503101 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -49.174 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -683.590000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.590000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.590000 (E_RNA) where: Base-Base interactions energy: -461.507 where: short stacking energy: -204.158 Base-Backbone interact. energy: -1.237 local terms energy: -220.845699 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -33.004 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -628.655608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.655608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.655608 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -189.234 Base-Backbone interact. energy: -1.003 local terms energy: -206.403800 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -585.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348059 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -188.725 Base-Backbone interact. energy: -0.918 local terms energy: -194.467724 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -53.321 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -612.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275763 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.368 local terms energy: -213.246234 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -524.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.348117 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -156.152 Base-Backbone interact. energy: 2.249 local terms energy: -164.912898 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -404.734755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.734755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.734755 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.208 local terms energy: -139.972485 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -402.607233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.607233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.607233 (E_RNA) where: Base-Base interactions energy: -244.236 where: short stacking energy: -112.173 Base-Backbone interact. energy: 0.876 local terms energy: -159.247628 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -265.856106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.856106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.856106 (E_RNA) where: Base-Base interactions energy: -138.921 where: short stacking energy: -89.031 Base-Backbone interact. energy: 0.376 local terms energy: -127.311096 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -197.323485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.323485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.323485 (E_RNA) where: Base-Base interactions energy: -79.766 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.206 local terms energy: -117.351861 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -674.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.833026 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -209.475 Base-Backbone interact. energy: 0.295 local terms energy: -221.468599 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -61.036 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -692.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.544149 (E_RNA) where: Base-Base interactions energy: -475.482 where: short stacking energy: -204.469 Base-Backbone interact. energy: -0.543 local terms energy: -216.518710 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -64.041 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -613.655437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.655437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655437 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -191.438 Base-Backbone interact. energy: -2.047 local terms energy: -201.435989 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -53.803 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -619.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960309 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.801 local terms energy: -214.535369 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -559.403858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403858 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.086 local terms energy: -185.511688 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -477.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022170 (E_RNA) where: Base-Base interactions energy: -294.413 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.348 local terms energy: -182.260882 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -403.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.769280 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -121.770 Base-Backbone interact. energy: -1.448 local terms energy: -157.508803 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -25.015 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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -397.508428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508428 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.365 local terms energy: -159.190939 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -28.194 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -283.048992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.048992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.048992 (E_RNA) where: Base-Base interactions energy: -149.656 where: short stacking energy: -84.708 Base-Backbone interact. energy: 0.457 local terms energy: -133.850419 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -197.597682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.597682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.597682 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -61.100 Base-Backbone interact. energy: 0.284 local terms energy: -126.575965 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -680.581038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.581038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.581038 (E_RNA) where: Base-Base interactions energy: -469.709 where: short stacking energy: -205.724 Base-Backbone interact. energy: 0.162 local terms energy: -211.034267 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -692.097292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.097292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.097292 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -208.858 Base-Backbone interact. energy: -2.006 local terms energy: -220.193091 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -648.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.007075 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -197.064 Base-Backbone interact. energy: -0.086 local terms energy: -211.921478 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -622.557480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.557480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.557480 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.699 local terms energy: -196.408989 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.024291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024291 (E_RNA) where: Base-Base interactions energy: -360.088 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.898 local terms energy: -189.038225 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -537.975448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975448 (E_RNA) where: Base-Base interactions energy: -360.288 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.507 local terms energy: -177.180592 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -15.865 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -429.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.247165 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -116.005 Base-Backbone interact. energy: -1.218 local terms energy: -147.178077 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -381.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.564811 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.601 local terms energy: -139.513203 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -302.002884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.002884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.002884 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -85.724 Base-Backbone interact. energy: 0.988 local terms energy: -138.610361 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -15.360 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -178.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.032386 (E_RNA) where: Base-Base interactions energy: -53.794 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.541 local terms energy: -123.697304 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -7.543 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -665.472329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.472329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.472329 (E_RNA) where: Base-Base interactions energy: -460.759 where: short stacking energy: -212.402 Base-Backbone interact. energy: -0.376 local terms energy: -204.337513 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -60.695 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -669.034847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.034847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.034847 (E_RNA) where: Base-Base interactions energy: -463.115 where: short stacking energy: -200.033 Base-Backbone interact. energy: -0.809 local terms energy: -205.110829 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -661.002456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.002456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.002456 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -207.898 Base-Backbone interact. energy: -0.138 local terms energy: -215.089900 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -617.982778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.982778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.982778 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.256 local terms energy: -204.327499 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -556.684932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684932 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.517 local terms energy: -173.847292 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -530.703039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.703039 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.208 local terms energy: -179.255785 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -43.316 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -459.020853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.020853 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -152.285 Base-Backbone interact. energy: 2.093 local terms energy: -170.436517 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.744 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -397.432009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.432009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.432009 (E_RNA) where: Base-Base interactions energy: -252.356 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.919 local terms energy: -144.156542 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -18.254 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: 59 Temperature: 1.300000 Total energy: -280.222746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.222746 (E_RNA) where: Base-Base interactions energy: -152.587 where: short stacking energy: -82.265 Base-Backbone interact. energy: -1.077 local terms energy: -126.558945 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -183.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.431018 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -66.738 Base-Backbone interact. energy: 0.135 local terms energy: -105.325437 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -670.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.023095 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -204.374 Base-Backbone interact. energy: -2.264 local terms energy: -215.734572 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -64.548 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -669.299657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.299657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.299657 (E_RNA) where: Base-Base interactions energy: -454.168 where: short stacking energy: -200.808 Base-Backbone interact. energy: -1.611 local terms energy: -213.520536 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -64.206 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -673.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.359956 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.019 local terms energy: -234.492171 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -36.253 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -624.215440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.215440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.215440 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -186.618 Base-Backbone interact. energy: 1.743 local terms energy: -205.005222 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -51.921 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -566.348477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348477 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.411 local terms energy: -196.249982 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -54.032 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -538.455801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455801 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -151.843 Base-Backbone interact. energy: -1.260 local terms energy: -182.312327 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -45.054 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -409.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.955899 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -124.232 Base-Backbone interact. energy: 1.094 local terms energy: -171.943510 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -351.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.557173 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -108.417 Base-Backbone interact. energy: 0.490 local terms energy: -117.676812 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -268.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.748675 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -69.263 Base-Backbone interact. energy: -1.243 local terms energy: -114.896257 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -1.231 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -180.319275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.319275 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -65.575 Base-Backbone interact. energy: -1.543 local terms energy: -89.640599 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -683.711602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.711602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.711602 (E_RNA) where: Base-Base interactions energy: -470.534 where: short stacking energy: -204.966 Base-Backbone interact. energy: 0.130 local terms energy: -213.307949 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -59.119 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: 61 Temperature: 0.950000 Total energy: -683.011759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.011759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.011759 (E_RNA) where: Base-Base interactions energy: -459.897 where: short stacking energy: -217.195 Base-Backbone interact. energy: 0.862 local terms energy: -223.976921 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -66.964 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -662.246723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.246723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.246723 (E_RNA) where: Base-Base interactions energy: -465.051 where: short stacking energy: -205.461 Base-Backbone interact. energy: 0.905 local terms energy: -198.101300 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -648.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.891946 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.242 local terms energy: -207.644260 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -61.708 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -567.412782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412782 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -168.285 Base-Backbone interact. energy: -1.097 local terms energy: -193.515395 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -529.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398203 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.029 local terms energy: -182.986972 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -424.331928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.331928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.331928 (E_RNA) where: Base-Base interactions energy: -277.864 where: short stacking energy: -123.413 Base-Backbone interact. energy: 3.915 local terms energy: -150.382387 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -283.273100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.273100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.273100 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -94.520 Base-Backbone interact. energy: 0.490 local terms energy: -127.551565 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -288.597616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.597616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597616 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -80.978 Base-Backbone interact. energy: 1.754 local terms energy: -131.475446 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -214.411386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411386 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -62.650 Base-Backbone interact. energy: -1.512 local terms energy: -126.073932 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -701.963988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.963988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.963988 (E_RNA) where: Base-Base interactions energy: -472.108 where: short stacking energy: -203.903 Base-Backbone interact. energy: -1.650 local terms energy: -228.206250 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -676.250715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.250715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250715 (E_RNA) where: Base-Base interactions energy: -461.010 where: short stacking energy: -197.009 Base-Backbone interact. energy: 1.053 local terms energy: -216.293765 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -634.582290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.582290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.582290 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -206.758 Base-Backbone interact. energy: 0.254 local terms energy: -203.472722 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -63.931 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -640.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052887 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -202.325 Base-Backbone interact. energy: -0.436 local terms energy: -201.548958 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -582.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034503 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -164.964 Base-Backbone interact. energy: 0.558 local terms energy: -194.388925 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -20.344 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -516.876070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876070 (E_RNA) where: Base-Base interactions energy: -354.227 where: short stacking energy: -149.612 Base-Backbone interact. energy: -1.619 local terms energy: -161.030563 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.587 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -428.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.647210 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.279 local terms energy: -143.100564 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -21.332 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: 62 Temperature: 1.250000 Total energy: -320.997450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997450 (E_RNA) where: Base-Base interactions energy: -161.282 where: short stacking energy: -101.371 Base-Backbone interact. energy: 2.208 local terms energy: -161.923182 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -239.339740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.339740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.339740 (E_RNA) where: Base-Base interactions energy: -103.322 where: short stacking energy: -58.562 Base-Backbone interact. energy: 1.034 local terms energy: -137.050929 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -196.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.001674 (E_RNA) where: Base-Base interactions energy: -69.942 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.154 local terms energy: -125.906026 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -690.943656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.943656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.943656 (E_RNA) where: Base-Base interactions energy: -460.388 where: short stacking energy: -215.028 Base-Backbone interact. energy: -1.292 local terms energy: -229.263082 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -668.195376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.195376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.195376 (E_RNA) where: Base-Base interactions energy: -464.029 where: short stacking energy: -191.559 Base-Backbone interact. energy: 1.635 local terms energy: -205.801378 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -630.628015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.628015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.628015 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -190.099 Base-Backbone interact. energy: -0.094 local terms energy: -207.658622 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -54.845 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: 63 Temperature: 1.050000 Total energy: -657.668296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.668296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.668296 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -208.855 Base-Backbone interact. energy: -1.180 local terms energy: -208.620268 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -560.949148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949148 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.773 local terms energy: -193.716313 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -560.251489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251489 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.749 local terms energy: -182.954413 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.300 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -448.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.465075 (E_RNA) where: Base-Base interactions energy: -277.170 where: short stacking energy: -123.526 Base-Backbone interact. energy: -1.869 local terms energy: -169.425935 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -25.653 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -342.612058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.612058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.612058 (E_RNA) where: Base-Base interactions energy: -195.617 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.677 local terms energy: -146.318494 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -244.777137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.777137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.777137 (E_RNA) where: Base-Base interactions energy: -124.228 where: short stacking energy: -77.138 Base-Backbone interact. energy: -1.017 local terms energy: -119.532541 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -206.817130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817130 (E_RNA) where: Base-Base interactions energy: -96.444 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.556 local terms energy: -109.816765 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -693.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.375020 (E_RNA) where: Base-Base interactions energy: -473.152 where: short stacking energy: -206.044 Base-Backbone interact. energy: -2.650 local terms energy: -217.573326 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -691.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.822597 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.475 local terms energy: -223.928260 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -629.370144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.370144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.370144 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.286 local terms energy: -213.305521 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -53.370 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: 64 Temperature: 1.050000 Total energy: -632.023083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.023083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023083 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.189 local terms energy: -215.018783 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -29.700 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -538.950110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950110 (E_RNA) where: Base-Base interactions energy: -371.057 where: short stacking energy: -156.770 Base-Backbone interact. energy: 1.197 local terms energy: -169.089404 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -547.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.360677 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.935 local terms energy: -188.048453 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -40.110 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: 64 Temperature: 1.200000 Total energy: -357.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.342248 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -110.369 Base-Backbone interact. energy: 3.624 local terms energy: -165.296477 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -23.004 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: 64 Temperature: 1.250000 Total energy: -434.683620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683620 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -132.565 Base-Backbone interact. energy: 0.168 local terms energy: -158.711811 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -250.912738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.912738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.912738 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -65.185 Base-Backbone interact. energy: 0.617 local terms energy: -131.139717 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -184.856962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.856962 (E_RNA) where: Base-Base interactions energy: -68.770 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.522 local terms energy: -115.564333 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -702.132703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.132703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.132703 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.679 local terms energy: -209.341744 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -59.253 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -649.094069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.094069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.094069 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.214 local terms energy: -227.069570 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -665.319550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.319550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.319550 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -214.889 Base-Backbone interact. energy: 0.073 local terms energy: -218.396425 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -72.355 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -627.727503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.727503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727503 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -200.392 Base-Backbone interact. energy: 0.302 local terms energy: -205.506586 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -540.272396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272396 (E_RNA) where: Base-Base interactions energy: -355.644 where: short stacking energy: -170.733 Base-Backbone interact. energy: -1.375 local terms energy: -183.253186 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -524.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280138 (E_RNA) where: Base-Base interactions energy: -343.170 where: short stacking energy: -162.297 Base-Backbone interact. energy: -1.058 local terms energy: -180.052304 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -393.078314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078314 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.094 local terms energy: -157.013728 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -24.447 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -406.843732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.843732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.843732 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.461 local terms energy: -152.426158 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -217.645711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.645711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.645711 (E_RNA) where: Base-Base interactions energy: -89.281 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.912 local terms energy: -127.452666 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -190.038837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.038837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.038837 (E_RNA) where: Base-Base interactions energy: -80.761 where: short stacking energy: -56.204 Base-Backbone interact. energy: -1.613 local terms energy: -107.664056 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -676.900141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.900141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.900141 (E_RNA) where: Base-Base interactions energy: -467.349 where: short stacking energy: -200.190 Base-Backbone interact. energy: -0.766 local terms energy: -208.784902 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -660.575211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.575211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.575211 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -201.636 Base-Backbone interact. energy: -1.055 local terms energy: -216.720207 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -39.074 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -675.681873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.681873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.681873 (E_RNA) where: Base-Base interactions energy: -446.250 where: short stacking energy: -206.837 Base-Backbone interact. energy: -0.314 local terms energy: -229.118525 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -66.330 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -629.733909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.733909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.733909 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -191.219 Base-Backbone interact. energy: -0.201 local terms energy: -197.477930 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -579.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974374 (E_RNA) where: Base-Base interactions energy: -368.530 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.836 local terms energy: -210.608779 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -56.876 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -494.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810730 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -156.577 Base-Backbone interact. energy: -1.975 local terms energy: -188.486067 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -380.778856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.778856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.778856 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -115.577 Base-Backbone interact. energy: -1.184 local terms energy: -158.234608 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -367.232909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232909 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -109.805 Base-Backbone interact. energy: -2.184 local terms energy: -129.439944 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -204.367642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367642 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -63.002 Base-Backbone interact. energy: -2.174 local terms energy: -124.473597 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -3.152 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: 66 Temperature: 1.350000 Total energy: -196.971499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.971499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.971499 (E_RNA) where: Base-Base interactions energy: -85.503 where: short stacking energy: -62.984 Base-Backbone interact. energy: 0.442 local terms energy: -111.910912 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: 0.849 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -686.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.976327 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -208.702 Base-Backbone interact. energy: -1.106 local terms energy: -213.828736 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -680.091949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.091949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.091949 (E_RNA) where: Base-Base interactions energy: -449.904 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.823 local terms energy: -229.365292 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -639.657147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.657147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.657147 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.331 local terms energy: -203.298510 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -626.509288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.509288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.509288 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -183.377 Base-Backbone interact. energy: -0.535 local terms energy: -204.389666 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -50.640 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -583.564148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564148 (E_RNA) where: Base-Base interactions energy: -379.335 where: short stacking energy: -163.128 Base-Backbone interact. energy: -1.531 local terms energy: -202.698782 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -496.451213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.451213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451213 (E_RNA) where: Base-Base interactions energy: -324.516 where: short stacking energy: -140.747 Base-Backbone interact. energy: 0.182 local terms energy: -172.117659 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -393.946353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946353 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -113.992 Base-Backbone interact. energy: 0.841 local terms energy: -152.536027 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -404.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.631065 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -123.341 Base-Backbone interact. energy: -1.590 local terms energy: -144.925439 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -190.276731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.276731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.276731 (E_RNA) where: Base-Base interactions energy: -80.360 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.527 local terms energy: -109.389646 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -165.405272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.405272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.405272 (E_RNA) where: Base-Base interactions energy: -60.488 where: short stacking energy: -39.270 Base-Backbone interact. energy: 0.028 local terms energy: -104.945164 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -693.009360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.009360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.009360 (E_RNA) where: Base-Base interactions energy: -477.273 where: short stacking energy: -206.740 Base-Backbone interact. energy: 0.926 local terms energy: -216.662494 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -31.940 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -683.919637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.919637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.919637 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.434 local terms energy: -226.996217 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -68.340 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -641.101176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.101176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.101176 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -173.621 Base-Backbone interact. energy: 0.829 local terms energy: -202.673126 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -621.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.304239 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.497 local terms energy: -207.134099 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.095 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -568.996044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996044 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -167.403 Base-Backbone interact. energy: 0.529 local terms energy: -199.494478 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -29.974 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -505.595995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.595995 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -166.994 Base-Backbone interact. energy: 0.852 local terms energy: -187.603628 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -446.353462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.353462 (E_RNA) where: Base-Base interactions energy: -289.330 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.243 local terms energy: -156.780425 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -390.206983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206983 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.430 local terms energy: -143.712844 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -199.076033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.076033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.076033 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -60.729 Base-Backbone interact. energy: 3.084 local terms energy: -140.755575 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -203.696782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.696782 (E_RNA) where: Base-Base interactions energy: -60.404 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.566 local terms energy: -142.727223 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -705.524611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.524611 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -211.892 Base-Backbone interact. energy: 0.172 local terms energy: -226.292620 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -58.146 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -679.866851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.866851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.866851 (E_RNA) where: Base-Base interactions energy: -457.976 where: short stacking energy: -217.110 Base-Backbone interact. energy: -0.414 local terms energy: -221.476211 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -62.912 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -644.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.067366 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -191.301 Base-Backbone interact. energy: -0.777 local terms energy: -215.561818 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -60.709 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -648.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.249534 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.012 local terms energy: -216.245992 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -551.018790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018790 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.430 local terms energy: -197.325681 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -47.436 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: 69 Temperature: 1.150000 Total energy: -492.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755529 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.165 local terms energy: -174.722909 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -416.422496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.422496 (E_RNA) where: Base-Base interactions energy: -266.755 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.420 local terms energy: -149.246778 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -23.801 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -412.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.392546 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -124.266 Base-Backbone interact. energy: -1.400 local terms energy: -141.859305 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -191.948526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.948526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.948526 (E_RNA) where: Base-Base interactions energy: -84.614 where: short stacking energy: -61.621 Base-Backbone interact. energy: 0.190 local terms energy: -107.524662 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -4.466 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -196.799443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.799443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.799443 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -64.134 Base-Backbone interact. energy: -1.267 local terms energy: -121.815696 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -702.801989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.801989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.801989 (E_RNA) where: Base-Base interactions energy: -489.517 where: short stacking energy: -213.279 Base-Backbone interact. energy: -1.070 local terms energy: -212.215496 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -691.511484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.511484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.511484 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -212.570 Base-Backbone interact. energy: 0.354 local terms energy: -229.547776 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -70.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -641.892337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.892337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.892337 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -204.624 Base-Backbone interact. energy: -0.150 local terms energy: -218.018061 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -62.621 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -635.220053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.220053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.220053 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -189.471 Base-Backbone interact. energy: 0.986 local terms energy: -203.273946 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -56.590 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -547.334349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334349 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -166.292 Base-Backbone interact. energy: 1.311 local terms energy: -194.215800 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -533.920052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920052 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.326 local terms energy: -190.349668 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -407.142769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.142769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.142769 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -122.376 Base-Backbone interact. energy: 1.210 local terms energy: -165.720482 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -399.641065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.641065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.641065 (E_RNA) where: Base-Base interactions energy: -244.027 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.779 local terms energy: -154.834462 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -195.131638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.131638 (E_RNA) where: Base-Base interactions energy: -80.194 where: short stacking energy: -62.990 Base-Backbone interact. energy: -1.197 local terms energy: -113.740800 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: 3.153 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: 70 Temperature: 1.350000 Total energy: -186.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.662017 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.474 local terms energy: -114.295553 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -701.374638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.374638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.374638 (E_RNA) where: Base-Base interactions energy: -483.610 where: short stacking energy: -206.141 Base-Backbone interact. energy: -0.301 local terms energy: -217.463970 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -30.897 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -661.768719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.768719 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -205.103 Base-Backbone interact. energy: -0.089 local terms energy: -214.100365 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -650.421008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.421008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.421008 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -200.340 Base-Backbone interact. energy: -1.243 local terms energy: -214.802065 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -643.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.765617 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -199.569 Base-Backbone interact. energy: -0.322 local terms energy: -210.900463 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.273724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273724 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -159.440 Base-Backbone interact. energy: 0.073 local terms energy: -172.278542 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -40.289 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -490.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715039 (E_RNA) where: Base-Base interactions energy: -309.137 where: short stacking energy: -154.817 Base-Backbone interact. energy: 0.691 local terms energy: -182.268648 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -40.558 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: 71 Temperature: 1.200000 Total energy: -395.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.270565 (E_RNA) where: Base-Base interactions energy: -238.414 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.731 local terms energy: -156.125899 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -24.774 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -382.900312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900312 (E_RNA) where: Base-Base interactions energy: -231.607 where: short stacking energy: -114.056 Base-Backbone interact. energy: -1.070 local terms energy: -150.223122 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -258.905761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905761 (E_RNA) where: Base-Base interactions energy: -146.870 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.194 local terms energy: -111.841804 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -184.878947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.878947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.878947 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -57.242 Base-Backbone interact. energy: -0.857 local terms energy: -118.050032 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: 3.674 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -700.982402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.982402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.982402 (E_RNA) where: Base-Base interactions energy: -483.024 where: short stacking energy: -208.251 Base-Backbone interact. energy: -0.205 local terms energy: -217.753981 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -650.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.447486 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -207.738 Base-Backbone interact. energy: -0.100 local terms energy: -201.146416 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -26.458 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -638.861160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.861160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.861160 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -201.793 Base-Backbone interact. energy: -0.673 local terms energy: -212.790701 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -32.106 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: 72 Temperature: 1.050000 Total energy: -638.436915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.436915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.436915 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -206.005 Base-Backbone interact. energy: 0.942 local terms energy: -206.300134 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -56.563 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -534.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127144 (E_RNA) where: Base-Base interactions energy: -331.930 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.350 local terms energy: -201.847247 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -522.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.018480 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.201 local terms energy: -174.389585 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -394.805085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.805085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805085 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -128.483 Base-Backbone interact. energy: 0.050 local terms energy: -149.683316 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -363.488121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488121 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -115.596 Base-Backbone interact. energy: -0.757 local terms energy: -151.807749 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -260.383339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383339 (E_RNA) where: Base-Base interactions energy: -144.102 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.820 local terms energy: -115.460987 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -186.942617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.942617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.942617 (E_RNA) where: Base-Base interactions energy: -79.614 where: short stacking energy: -56.912 Base-Backbone interact. energy: 1.991 local terms energy: -109.318981 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: 4.272 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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -699.556631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.556631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.556631 (E_RNA) where: Base-Base interactions energy: -474.912 where: short stacking energy: -214.864 Base-Backbone interact. energy: 0.385 local terms energy: -225.029868 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -655.083439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.083439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.083439 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.007 local terms energy: -219.995043 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.722 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -645.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.689068 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -198.760 Base-Backbone interact. energy: -0.658 local terms energy: -213.714798 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -635.042834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.042834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.042834 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -192.652 Base-Backbone interact. energy: -1.080 local terms energy: -205.597114 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -539.862718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.862718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862718 (E_RNA) where: Base-Base interactions energy: -340.858 where: short stacking energy: -162.797 Base-Backbone interact. energy: -1.085 local terms energy: -197.919292 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -571.323238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.323238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323238 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -171.427 Base-Backbone interact. energy: 0.257 local terms energy: -203.596054 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -52.248 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: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -393.983761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.983761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983761 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -101.186 Base-Backbone interact. energy: 0.840 local terms energy: -166.364961 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -320.861926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.861926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.861926 (E_RNA) where: Base-Base interactions energy: -158.911 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.253 local terms energy: -161.698666 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -342.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.422294 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -100.917 Base-Backbone interact. energy: -1.099 local terms energy: -154.926283 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -189.079328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.079328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.079328 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -56.634 Base-Backbone interact. energy: 1.403 local terms energy: -125.868233 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -698.300757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.300757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.300757 (E_RNA) where: Base-Base interactions energy: -467.859 where: short stacking energy: -195.773 Base-Backbone interact. energy: -1.739 local terms energy: -228.703118 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -657.580752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.580752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.580752 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -203.493 Base-Backbone interact. energy: -0.422 local terms energy: -214.133037 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -675.402317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.402317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.402317 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -209.513 Base-Backbone interact. energy: -0.071 local terms energy: -211.978287 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -613.823826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.823826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823826 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -184.627 Base-Backbone interact. energy: 0.135 local terms energy: -194.977308 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -48.383 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -579.642442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642442 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.490 local terms energy: -191.825517 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -505.219530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.219530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219530 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -167.370 Base-Backbone interact. energy: 0.769 local terms energy: -169.887173 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -405.669165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.669165 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -116.566 Base-Backbone interact. energy: -1.619 local terms energy: -158.139907 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -23.231 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -314.272942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.272942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.272942 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.993 local terms energy: -149.895911 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -24.883 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -371.995638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.995638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995638 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -126.257 Base-Backbone interact. energy: 0.529 local terms energy: -140.588119 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -198.110436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110436 (E_RNA) where: Base-Base interactions energy: -83.190 where: short stacking energy: -79.400 Base-Backbone interact. energy: 2.604 local terms energy: -117.523786 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -688.575994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.575994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.575994 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -189.870 Base-Backbone interact. energy: 0.015 local terms energy: -212.261316 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -700.459518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.459518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.459518 (E_RNA) where: Base-Base interactions energy: -462.911 where: short stacking energy: -217.647 Base-Backbone interact. energy: 0.123 local terms energy: -237.672014 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -68.758 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -655.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.759323 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.004 local terms energy: -208.087837 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -620.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096052 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.808 local terms energy: -200.670944 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -31.669 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -575.413436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.413436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413436 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.220 local terms energy: -192.659396 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -488.906602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906602 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -149.825 Base-Backbone interact. energy: 2.815 local terms energy: -178.595380 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -411.431446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.431446 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -106.042 Base-Backbone interact. energy: -1.720 local terms energy: -160.293508 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -338.138538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.138538 (E_RNA) where: Base-Base interactions energy: -195.743 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.901 local terms energy: -141.494488 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -286.727904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.727904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.727904 (E_RNA) where: Base-Base interactions energy: -152.079 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.649 local terms energy: -133.999488 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -177.440536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.440536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.440536 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -62.922 Base-Backbone interact. energy: 0.891 local terms energy: -102.341881 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -694.353200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.353200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.353200 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -212.986 Base-Backbone interact. energy: -0.633 local terms energy: -232.094899 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -674.460317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.460317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.460317 (E_RNA) where: Base-Base interactions energy: -457.384 where: short stacking energy: -201.644 Base-Backbone interact. energy: -0.814 local terms energy: -216.262467 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -61.108 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -637.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.344700 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -195.602 Base-Backbone interact. energy: -0.805 local terms energy: -216.311228 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -629.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.230366 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -181.082 Base-Backbone interact. energy: -0.521 local terms energy: -189.345274 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -578.266452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266452 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -172.268 Base-Backbone interact. energy: 0.868 local terms energy: -190.420811 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -482.314735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.314735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.314735 (E_RNA) where: Base-Base interactions energy: -314.278 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.682 local terms energy: -167.355429 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -425.535749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.535749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.535749 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -136.129 Base-Backbone interact. energy: -1.354 local terms energy: -173.412741 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -33.751 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -377.265537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.265537 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -113.137 Base-Backbone interact. energy: 0.907 local terms energy: -160.403685 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -287.358805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.358805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.358805 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.596 local terms energy: -135.466205 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -18.664 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -193.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.445259 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.646 local terms energy: -126.749637 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -1.393 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -705.448146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.448146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.448146 (E_RNA) where: Base-Base interactions energy: -467.299 where: short stacking energy: -228.917 Base-Backbone interact. energy: -0.116 local terms energy: -238.032933 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -667.989483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.989483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.989483 (E_RNA) where: Base-Base interactions energy: -459.002 where: short stacking energy: -200.180 Base-Backbone interact. energy: -0.693 local terms energy: -208.294745 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -57.783 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -617.236093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.236093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.236093 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.057 local terms energy: -214.868461 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -630.894451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.894451 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -203.597 Base-Backbone interact. energy: -0.360 local terms energy: -202.758904 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -63.784 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -544.714029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714029 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.519 local terms energy: -185.439529 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -39.779 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: 77 Temperature: 1.150000 Total energy: -485.939187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939187 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -147.532 Base-Backbone interact. energy: -1.133 local terms energy: -168.563608 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -35.644 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -435.420888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.420888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.420888 (E_RNA) where: Base-Base interactions energy: -279.607 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.253 local terms energy: -157.066825 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -350.859795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.859795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.859795 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -99.384 Base-Backbone interact. energy: -2.031 local terms energy: -134.857686 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -288.655249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.655249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.655249 (E_RNA) where: Base-Base interactions energy: -140.523 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.523 local terms energy: -147.609688 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -179.285311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.285311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.285311 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.657 local terms energy: -125.878450 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -0.909 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -707.658160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.658160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.658160 (E_RNA) where: Base-Base interactions energy: -478.151 where: short stacking energy: -224.045 Base-Backbone interact. energy: 0.792 local terms energy: -230.298307 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -69.664 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -669.081728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.081728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.081728 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -200.526 Base-Backbone interact. energy: -1.062 local terms energy: -212.385248 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -621.227310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.227310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.227310 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.199 local terms energy: -212.687179 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -635.186614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.186614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.186614 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.595 local terms energy: -206.273873 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -31.061 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -551.482031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482031 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -163.476 Base-Backbone interact. energy: -1.267 local terms energy: -186.785536 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -474.233701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.233701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.233701 (E_RNA) where: Base-Base interactions energy: -289.604 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.192 local terms energy: -184.437363 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -443.578026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.578026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.578026 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -129.957 Base-Backbone interact. energy: 2.880 local terms energy: -162.818531 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -371.237775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.237775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.237775 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.040 local terms energy: -164.019962 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -284.319363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.319363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.319363 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.004 local terms energy: -124.797264 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.702 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: 78 Temperature: 1.350000 Total energy: -198.245839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.245839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.245839 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -61.058 Base-Backbone interact. energy: 1.282 local terms energy: -117.262099 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -697.281359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.281359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.281359 (E_RNA) where: Base-Base interactions energy: -462.958 where: short stacking energy: -216.185 Base-Backbone interact. energy: -0.094 local terms energy: -234.230065 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -694.842071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.842071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.842071 (E_RNA) where: Base-Base interactions energy: -481.945 where: short stacking energy: -206.157 Base-Backbone interact. energy: -1.232 local terms energy: -211.665157 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -57.378 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -665.351458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.351458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.351458 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -204.272 Base-Backbone interact. energy: 0.479 local terms energy: -222.981630 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -61.934 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -632.849757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.849757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.849757 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -190.490 Base-Backbone interact. energy: -0.299 local terms energy: -193.565415 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -589.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130509 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -177.827 Base-Backbone interact. energy: 1.351 local terms energy: -186.488833 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -27.646 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -440.504595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.504595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.504595 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -134.212 Base-Backbone interact. energy: 2.965 local terms energy: -160.847385 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.920327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.920327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.920327 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -156.909 Base-Backbone interact. energy: 0.536 local terms energy: -173.277552 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -39.334 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -282.974224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.974224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.974224 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.316 local terms energy: -147.041876 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -18.697 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -361.352907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.352907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.352907 (E_RNA) where: Base-Base interactions energy: -207.110 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.271 local terms energy: -153.971213 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -193.058931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.058931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.058931 (E_RNA) where: Base-Base interactions energy: -78.430 where: short stacking energy: -77.910 Base-Backbone interact. energy: -1.349 local terms energy: -113.279392 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -696.131837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.131837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.131837 (E_RNA) where: Base-Base interactions energy: -466.840 where: short stacking energy: -216.510 Base-Backbone interact. energy: -1.134 local terms energy: -228.157682 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -691.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.809386 (E_RNA) where: Base-Base interactions energy: -473.597 where: short stacking energy: -197.195 Base-Backbone interact. energy: -0.783 local terms energy: -217.429523 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -60.644 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -641.442119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.442119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.442119 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -193.251 Base-Backbone interact. energy: -0.726 local terms energy: -223.141709 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -645.340966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.340966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340966 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -193.648 Base-Backbone interact. energy: -0.496 local terms energy: -205.069655 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -574.318000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318000 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -181.037 Base-Backbone interact. energy: 0.023 local terms energy: -175.486174 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.213 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -438.824559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.824559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.824559 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.815 local terms energy: -150.975944 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -23.993 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: 80 Temperature: 1.200000 Total energy: -473.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.360539 (E_RNA) where: Base-Base interactions energy: -307.431 where: short stacking energy: -134.698 Base-Backbone interact. energy: 0.881 local terms energy: -166.810470 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -294.064070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.064070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.064070 (E_RNA) where: Base-Base interactions energy: -152.140 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.400 local terms energy: -141.524049 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -343.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.115988 (E_RNA) where: Base-Base interactions energy: -205.763 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.485 local terms energy: -136.868429 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -215.352613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352613 (E_RNA) where: Base-Base interactions energy: -92.202 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.472 local terms energy: -122.678241 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -702.063523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.063523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.063523 (E_RNA) where: Base-Base interactions energy: -482.220 where: short stacking energy: -225.793 Base-Backbone interact. energy: -1.684 local terms energy: -218.159362 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -686.596187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.596187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.596187 (E_RNA) where: Base-Base interactions energy: -470.179 where: short stacking energy: -206.972 Base-Backbone interact. energy: 1.000 local terms energy: -217.417907 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -29.106 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -650.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.514058 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -199.285 Base-Backbone interact. energy: -0.013 local terms energy: -208.357980 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -29.739 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -642.781015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.781015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.781015 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -194.540 Base-Backbone interact. energy: -1.000 local terms energy: -204.725610 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.731985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731985 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.373 local terms energy: -184.555072 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -504.883057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.883057 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -167.385 Base-Backbone interact. energy: 1.044 local terms energy: -183.641895 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -42.628 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: 81 Temperature: 1.200000 Total energy: -401.710957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.710957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.710957 (E_RNA) where: Base-Base interactions energy: -246.739 where: short stacking energy: -114.820 Base-Backbone interact. energy: 0.921 local terms energy: -155.893370 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -370.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100684 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -116.701 Base-Backbone interact. energy: -1.457 local terms energy: -151.914553 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -269.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.918835 (E_RNA) where: Base-Base interactions energy: -132.751 where: short stacking energy: -89.544 Base-Backbone interact. energy: 1.857 local terms energy: -139.024904 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -13.453 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: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -184.688709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.688709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.688709 (E_RNA) where: Base-Base interactions energy: -59.794 where: short stacking energy: -52.021 Base-Backbone interact. energy: -1.185 local terms energy: -123.708945 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: 1.239 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -716.738807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.738807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.738807 (E_RNA) where: Base-Base interactions energy: -497.112 where: short stacking energy: -219.138 Base-Backbone interact. energy: -0.523 local terms energy: -219.104375 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -60.701 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -692.210570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.210570 (E_RNA) where: Base-Base interactions energy: -475.954 where: short stacking energy: -216.744 Base-Backbone interact. energy: -0.363 local terms energy: -215.893359 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -66.910 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -640.327940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.327940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.327940 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -188.924 Base-Backbone interact. energy: 0.180 local terms energy: -191.208615 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -52.725 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -632.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.588895 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.307 local terms energy: -211.732587 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -582.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137170 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.236 local terms energy: -182.472560 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -496.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331431 (E_RNA) where: Base-Base interactions energy: -310.032 where: short stacking energy: -164.041 Base-Backbone interact. energy: 1.095 local terms energy: -187.394811 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.966 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -418.362315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.362315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.362315 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.726 local terms energy: -174.913536 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.550 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -373.051289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.051289 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -119.109 Base-Backbone interact. energy: 0.421 local terms energy: -154.623185 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -269.966670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.966670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.966670 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -81.319 Base-Backbone interact. energy: -1.292 local terms energy: -133.687842 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -197.769813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769813 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -64.467 Base-Backbone interact. energy: 2.200 local terms energy: -124.956745 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -707.643393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.643393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.643393 (E_RNA) where: Base-Base interactions energy: -495.945 where: short stacking energy: -222.443 Base-Backbone interact. energy: 2.097 local terms energy: -213.795831 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -64.031 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -667.754357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.754357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.754357 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -197.047 Base-Backbone interact. energy: -0.541 local terms energy: -210.091769 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -688.927833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.927833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.927833 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -210.083 Base-Backbone interact. energy: -0.683 local terms energy: -227.209767 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -66.811 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -648.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.568563 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -195.885 Base-Backbone interact. energy: -0.880 local terms energy: -203.730091 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -58.317 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -606.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562196 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.533 local terms energy: -193.909593 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -27.100 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -533.243783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243783 (E_RNA) where: Base-Base interactions energy: -341.902 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.944 local terms energy: -190.398199 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -500.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688897 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.355 local terms energy: -161.513438 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -379.163911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163911 (E_RNA) where: Base-Base interactions energy: -226.318 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.899 local terms energy: -151.947295 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -217.565618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.565618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.565618 (E_RNA) where: Base-Base interactions energy: -89.225 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.761 local terms energy: -127.580240 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -1.291 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: 83 Temperature: 1.350000 Total energy: -171.538559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.538559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.538559 (E_RNA) where: Base-Base interactions energy: -55.291 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.861 local terms energy: -115.386842 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -0.983 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -712.256984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.256984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.256984 (E_RNA) where: Base-Base interactions energy: -491.236 where: short stacking energy: -212.219 Base-Backbone interact. energy: -1.318 local terms energy: -219.702713 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -658.373493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.373493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.373493 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -194.002 Base-Backbone interact. energy: -1.142 local terms energy: -216.737573 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -685.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.981980 (E_RNA) where: Base-Base interactions energy: -462.135 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.228 local terms energy: -223.618595 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -74.004 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -626.496404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.496404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.496404 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -193.645 Base-Backbone interact. energy: -0.415 local terms energy: -203.886988 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -547.134745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134745 (E_RNA) where: Base-Base interactions energy: -353.878 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.756 local terms energy: -192.501334 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -570.304767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304767 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -171.033 Base-Backbone interact. energy: 0.518 local terms energy: -185.317883 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -53.969 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -538.366550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366550 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -141.757 Base-Backbone interact. energy: -1.084 local terms energy: -179.856402 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -370.892143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.892143 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -101.314 Base-Backbone interact. energy: 0.378 local terms energy: -142.010126 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -12.537 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: 84 Temperature: 1.300000 Total energy: -197.724847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.724847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.724847 (E_RNA) where: Base-Base interactions energy: -74.124 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.547 local terms energy: -123.053254 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -210.908345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.908345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.908345 (E_RNA) where: Base-Base interactions energy: -82.037 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.435 local terms energy: -128.436077 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -719.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.224518 (E_RNA) where: Base-Base interactions energy: -492.952 where: short stacking energy: -208.741 Base-Backbone interact. energy: -1.030 local terms energy: -225.242267 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -61.371 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -694.738641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738641 (E_RNA) where: Base-Base interactions energy: -459.949 where: short stacking energy: -229.418 Base-Backbone interact. energy: -0.003 local terms energy: -234.786373 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -68.939 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -640.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.059452 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.505 local terms energy: -213.321992 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -647.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.809485 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -209.083 Base-Backbone interact. energy: -2.920 local terms energy: -213.180798 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -24.505 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.806716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.806716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806716 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.683 local terms energy: -186.650941 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -21.827 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -548.406386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406386 (E_RNA) where: Base-Base interactions energy: -369.014 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.307 local terms energy: -179.085618 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -536.537069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.537069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537069 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.991 local terms energy: -178.699892 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -363.709408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709408 (E_RNA) where: Base-Base interactions energy: -208.635 where: short stacking energy: -106.200 Base-Backbone interact. energy: -1.573 local terms energy: -153.501753 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -200.423291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.423291 (E_RNA) where: Base-Base interactions energy: -76.268 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.937 local terms energy: -123.218403 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -194.176106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.176106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.176106 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -65.301 Base-Backbone interact. energy: 1.356 local terms energy: -129.462955 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -725.918515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.918515 (E_RNA) where: Base-Base interactions energy: -499.635 where: short stacking energy: -220.201 Base-Backbone interact. energy: 0.596 local terms energy: -226.879803 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -680.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.703598 (E_RNA) where: Base-Base interactions energy: -457.060 where: short stacking energy: -211.963 Base-Backbone interact. energy: -0.005 local terms energy: -223.637830 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -645.697313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.697313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.697313 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.054 local terms energy: -200.400562 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -638.924910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.924910 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -197.155 Base-Backbone interact. energy: -0.530 local terms energy: -209.054717 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -62.235 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -562.311699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311699 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.333 local terms energy: -194.673622 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -534.997222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997222 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.759 local terms energy: -188.878183 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.728566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728566 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.963 local terms energy: -174.402719 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -41.743 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -332.490403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.490403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.490403 (E_RNA) where: Base-Base interactions energy: -199.302 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.283 local terms energy: -132.904761 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -17.781 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -193.322029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.322029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.322029 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -72.720 Base-Backbone interact. energy: 0.376 local terms energy: -117.496088 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -194.200488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.200488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.200488 (E_RNA) where: Base-Base interactions energy: -71.612 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.671 local terms energy: -121.916973 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: 8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -717.543010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.543010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.543010 (E_RNA) where: Base-Base interactions energy: -504.684 where: short stacking energy: -216.991 Base-Backbone interact. energy: -0.242 local terms energy: -212.617318 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -687.220394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.220394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.220394 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -219.952 Base-Backbone interact. energy: -0.072 local terms energy: -226.087946 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -664.309516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.309516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.309516 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -184.889 Base-Backbone interact. energy: -0.512 local terms energy: -219.310016 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -631.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.823264 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.374 local terms energy: -209.705346 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -31.506 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -545.498588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498588 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -161.715 Base-Backbone interact. energy: 0.621 local terms energy: -193.222293 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -39.056 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -521.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332397 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -150.984 Base-Backbone interact. energy: -1.442 local terms energy: -173.535942 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.619130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619130 (E_RNA) where: Base-Base interactions energy: -352.571 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.776 local terms energy: -178.272687 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.529 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -341.985911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.985911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.985911 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -86.799 Base-Backbone interact. energy: -1.041 local terms energy: -131.753926 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -216.679981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.679981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.679981 (E_RNA) where: Base-Base interactions energy: -95.065 where: short stacking energy: -72.790 Base-Backbone interact. energy: -1.673 local terms energy: -119.941970 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -187.834726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.834726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.834726 (E_RNA) where: Base-Base interactions energy: -80.233 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.716 local terms energy: -106.884838 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -715.540052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.540052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.540052 (E_RNA) where: Base-Base interactions energy: -481.719 where: short stacking energy: -225.626 Base-Backbone interact. energy: -0.347 local terms energy: -233.473845 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -674.861639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.861639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.861639 (E_RNA) where: Base-Base interactions energy: -471.435 where: short stacking energy: -203.830 Base-Backbone interact. energy: -0.770 local terms energy: -202.656260 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -635.952230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.952230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.952230 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -204.372 Base-Backbone interact. energy: 0.279 local terms energy: -215.624661 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -63.239 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -632.613934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.613934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.613934 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -180.486 Base-Backbone interact. energy: -1.570 local terms energy: -194.810378 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -568.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779584 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.175 local terms energy: -207.229120 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -565.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380338 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.749 local terms energy: -161.806837 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -47.614 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.394430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.394430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394430 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.491 local terms energy: -175.739776 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -40.744 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -361.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.739602 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -92.593 Base-Backbone interact. energy: -1.703 local terms energy: -144.735511 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -196.939892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939892 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -58.328 Base-Backbone interact. energy: -1.426 local terms energy: -127.698511 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: 6.919 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -185.069006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069006 (E_RNA) where: Base-Base interactions energy: -59.002 where: short stacking energy: -49.498 Base-Backbone interact. energy: -0.421 local terms energy: -125.646144 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -717.425497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.425497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.425497 (E_RNA) where: Base-Base interactions energy: -474.740 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.012 local terms energy: -242.673708 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -647.648823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.648823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.648823 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -197.671 Base-Backbone interact. energy: 0.424 local terms energy: -202.293355 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -671.832823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.832823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.832823 (E_RNA) where: Base-Base interactions energy: -461.772 where: short stacking energy: -200.955 Base-Backbone interact. energy: -0.372 local terms energy: -209.689037 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -56.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -623.144632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.144632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.144632 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -185.225 Base-Backbone interact. energy: -0.505 local terms energy: -196.055128 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -511.606710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.606710 (E_RNA) where: Base-Base interactions energy: -323.963 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.377 local terms energy: -187.266678 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -557.654091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654091 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -170.080 Base-Backbone interact. energy: 1.894 local terms energy: -196.596467 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -504.533610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533610 (E_RNA) where: Base-Base interactions energy: -317.932 where: short stacking energy: -148.275 Base-Backbone interact. energy: 0.850 local terms energy: -187.451156 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -347.849252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849252 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -94.365 Base-Backbone interact. energy: 1.477 local terms energy: -154.170715 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -199.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.059972 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -73.117 Base-Backbone interact. energy: -1.853 local terms energy: -103.735459 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -192.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.946473 (E_RNA) where: Base-Base interactions energy: -74.977 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.757 local terms energy: -117.212327 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -712.190712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.190712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.190712 (E_RNA) where: Base-Base interactions energy: -474.295 where: short stacking energy: -209.719 Base-Backbone interact. energy: -0.230 local terms energy: -237.665939 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -71.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -655.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.473130 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -215.765 Base-Backbone interact. energy: -0.431 local terms energy: -218.060947 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -645.028595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.028595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.028595 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -189.428 Base-Backbone interact. energy: 0.956 local terms energy: -210.349682 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -622.800811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.800811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.800811 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -188.163 Base-Backbone interact. energy: -0.677 local terms energy: -215.698070 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -62.083 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -573.696675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696675 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.307 local terms energy: -180.166956 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -494.236419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236419 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -169.713 Base-Backbone interact. energy: 3.888 local terms energy: -170.345137 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -523.574825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.574825 (E_RNA) where: Base-Base interactions energy: -345.366 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.019 local terms energy: -178.190306 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -43.722 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -370.282349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.282349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.282349 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -126.813 Base-Backbone interact. energy: 0.660 local terms energy: -147.775228 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -32.239 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -195.773185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773185 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -54.647 Base-Backbone interact. energy: -0.632 local terms energy: -132.675100 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -193.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.271267 (E_RNA) where: Base-Base interactions energy: -68.644 where: short stacking energy: -55.123 Base-Backbone interact. energy: 3.614 local terms energy: -128.241948 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -701.910382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.910382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.910382 (E_RNA) where: Base-Base interactions energy: -472.751 where: short stacking energy: -221.764 Base-Backbone interact. energy: -0.590 local terms energy: -228.569353 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -74.412 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -645.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.316148 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -208.408 Base-Backbone interact. energy: -1.529 local terms energy: -203.772590 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -54.432 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: 91 Temperature: 1.000000 Total energy: -646.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.454956 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.988 local terms energy: -207.821823 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -656.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.484153 (E_RNA) where: Base-Base interactions energy: -451.508 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.393 local terms energy: -204.582625 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -52.992 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: 91 Temperature: 1.100000 Total energy: -566.146982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146982 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.639 local terms energy: -188.758534 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -525.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978530 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -159.121 Base-Backbone interact. energy: -1.090 local terms energy: -158.050913 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -381.178725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.178725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.178725 (E_RNA) where: Base-Base interactions energy: -221.886 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.475 local terms energy: -158.817691 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.553 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -375.658651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.658651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.658651 (E_RNA) where: Base-Base interactions energy: -223.769 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.363 local terms energy: -151.525943 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -191.811049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.811049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.811049 (E_RNA) where: Base-Base interactions energy: -83.192 where: short stacking energy: -43.672 Base-Backbone interact. energy: -1.132 local terms energy: -107.487524 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -180.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.817126 (E_RNA) where: Base-Base interactions energy: -62.179 where: short stacking energy: -47.544 Base-Backbone interact. energy: -1.790 local terms energy: -116.847834 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -672.589208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.589208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.589208 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -202.585 Base-Backbone interact. energy: 0.123 local terms energy: -226.495660 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -31.725 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -688.661878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.661878 (E_RNA) where: Base-Base interactions energy: -462.220 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.688 local terms energy: -225.753340 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -634.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.780381 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -199.975 Base-Backbone interact. energy: -0.653 local terms energy: -201.935586 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -28.676 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -656.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.882264 (E_RNA) where: Base-Base interactions energy: -450.134 where: short stacking energy: -191.141 Base-Backbone interact. energy: -0.638 local terms energy: -206.109849 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -59.091 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -556.850926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850926 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -190.963 Base-Backbone interact. energy: -0.120 local terms energy: -177.263650 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -562.572786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572786 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -171.163 Base-Backbone interact. energy: -1.232 local terms energy: -187.953825 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.434 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -397.446144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446144 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -111.240 Base-Backbone interact. energy: 1.185 local terms energy: -172.570245 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -23.387 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: 92 Temperature: 1.250000 Total energy: -373.216564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216564 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -111.306 Base-Backbone interact. energy: -1.112 local terms energy: -141.116558 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -9.033 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -212.089807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.089807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.089807 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -58.915 Base-Backbone interact. energy: 5.083 local terms energy: -133.314445 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -208.968138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.968138 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -75.580 Base-Backbone interact. energy: 1.245 local terms energy: -132.544871 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: 3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -678.253645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.253645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.253645 (E_RNA) where: Base-Base interactions energy: -457.801 where: short stacking energy: -210.125 Base-Backbone interact. energy: -0.219 local terms energy: -220.233809 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -687.316284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.316284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.316284 (E_RNA) where: Base-Base interactions energy: -455.771 where: short stacking energy: -220.839 Base-Backbone interact. energy: -0.240 local terms energy: -231.305669 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -626.952153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.952153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.952153 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -195.003 Base-Backbone interact. energy: -0.732 local terms energy: -207.368074 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -616.915560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.915560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915560 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.175 local terms energy: -194.730894 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -560.342507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342507 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -170.103 Base-Backbone interact. energy: 0.034 local terms energy: -191.197046 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.288 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -536.420954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420954 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -163.177 Base-Backbone interact. energy: 0.560 local terms energy: -172.268263 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -419.605659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.605659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.605659 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.849 local terms energy: -144.116418 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -14.132 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -359.986714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.986714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.986714 (E_RNA) where: Base-Base interactions energy: -204.837 where: short stacking energy: -104.415 Base-Backbone interact. energy: 0.039 local terms energy: -155.189082 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -184.803613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.803613 (E_RNA) where: Base-Base interactions energy: -86.034 where: short stacking energy: -58.954 Base-Backbone interact. energy: 1.488 local terms energy: -100.257780 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: 15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -185.724787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.724787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.724787 (E_RNA) where: Base-Base interactions energy: -71.520 where: short stacking energy: -64.095 Base-Backbone interact. energy: -1.076 local terms energy: -113.129436 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -694.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.037489 (E_RNA) where: Base-Base interactions energy: -463.150 where: short stacking energy: -202.978 Base-Backbone interact. energy: 0.889 local terms energy: -231.776463 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -63.482 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -680.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.898195 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -204.303 Base-Backbone interact. energy: 0.853 local terms energy: -225.933593 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -62.113 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -655.468933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.468933 (E_RNA) where: Base-Base interactions energy: -464.265 where: short stacking energy: -202.201 Base-Backbone interact. energy: 0.071 local terms energy: -191.274959 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -55.362 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -636.367262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.367262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.367262 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -201.508 Base-Backbone interact. energy: 0.290 local terms energy: -209.957142 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -528.526801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.526801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526801 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.136 local terms energy: -194.161767 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -558.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877431 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.191 local terms energy: -193.649892 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -52.603 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -420.064509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.064509 (E_RNA) where: Base-Base interactions energy: -257.658 where: short stacking energy: -122.106 Base-Backbone interact. energy: -1.917 local terms energy: -160.490052 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -34.265 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -395.247512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.247512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.247512 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.603 local terms energy: -152.630370 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -15.065 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -194.802119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.802119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.802119 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -74.640 Base-Backbone interact. energy: -1.913 local terms energy: -109.399567 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -195.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.236270 (E_RNA) where: Base-Base interactions energy: -70.489 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.912 local terms energy: -123.834688 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -705.210332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.210332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.210332 (E_RNA) where: Base-Base interactions energy: -483.605 where: short stacking energy: -209.826 Base-Backbone interact. energy: -0.479 local terms energy: -221.125836 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -64.114 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -658.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.230971 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -190.769 Base-Backbone interact. energy: -0.157 local terms energy: -205.421019 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -674.389808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.389808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.389808 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -207.807 Base-Backbone interact. energy: 0.581 local terms energy: -214.345391 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -30.643 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -636.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.441211 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -192.661 Base-Backbone interact. energy: -0.497 local terms energy: -202.108712 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -538.714991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714991 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -159.233 Base-Backbone interact. energy: -1.023 local terms energy: -188.106133 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -37.307 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -593.428984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428984 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -177.943 Base-Backbone interact. energy: -0.867 local terms energy: -189.667895 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -428.454360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.454360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.454360 (E_RNA) where: Base-Base interactions energy: -281.254 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.115 local terms energy: -147.085909 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -20.738 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: 95 Temperature: 1.250000 Total energy: -435.774204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774204 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.387 local terms energy: -162.293775 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -207.643110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.643110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.643110 (E_RNA) where: Base-Base interactions energy: -77.115 where: short stacking energy: -68.013 Base-Backbone interact. energy: 0.855 local terms energy: -131.383020 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -8.514 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -192.327694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.327694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.327694 (E_RNA) where: Base-Base interactions energy: -64.317 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.309 local terms energy: -127.701767 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -708.048562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.048562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.048562 (E_RNA) where: Base-Base interactions energy: -483.000 where: short stacking energy: -225.939 Base-Backbone interact. energy: 0.909 local terms energy: -225.958184 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -677.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.721044 (E_RNA) where: Base-Base interactions energy: -468.761 where: short stacking energy: -194.764 Base-Backbone interact. energy: -0.618 local terms energy: -208.342223 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -58.015 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -659.217645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.217645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.217645 (E_RNA) where: Base-Base interactions energy: -470.345 where: short stacking energy: -191.375 Base-Backbone interact. energy: -0.225 local terms energy: -188.647617 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -635.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.731941 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -189.669 Base-Backbone interact. energy: -0.015 local terms energy: -215.682885 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -60.104 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -578.705926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705926 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -177.008 Base-Backbone interact. energy: -0.545 local terms energy: -191.536161 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.828 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -548.046165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046165 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.799 local terms energy: -188.697279 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -417.424904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.424904 (E_RNA) where: Base-Base interactions energy: -259.326 where: short stacking energy: -128.065 Base-Backbone interact. energy: 0.753 local terms energy: -158.851426 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -415.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.288273 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -114.981 Base-Backbone interact. energy: -2.338 local terms energy: -149.762173 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -209.572281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.572281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.572281 (E_RNA) where: Base-Base interactions energy: -70.820 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.100 local terms energy: -138.651928 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -187.655381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655381 (E_RNA) where: Base-Base interactions energy: -76.438 where: short stacking energy: -54.888 Base-Backbone interact. energy: 0.435 local terms energy: -111.651900 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: 5.796 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -704.449676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.449676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.449676 (E_RNA) where: Base-Base interactions energy: -475.843 where: short stacking energy: -215.259 Base-Backbone interact. energy: -1.421 local terms energy: -227.185837 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -677.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.761464 (E_RNA) where: Base-Base interactions energy: -466.862 where: short stacking energy: -207.065 Base-Backbone interact. energy: -0.688 local terms energy: -210.211940 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -650.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.430182 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -185.664 Base-Backbone interact. energy: -0.977 local terms energy: -197.544296 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -625.318616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.318616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.318616 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.023 local terms energy: -210.196310 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -574.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539857 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -186.957 Base-Backbone interact. energy: -0.145 local terms energy: -189.808359 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -52.585 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -525.541267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541267 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.359 local terms energy: -179.024268 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -445.645225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.645225 (E_RNA) where: Base-Base interactions energy: -283.928 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.246 local terms energy: -161.471415 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -435.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.078432 (E_RNA) where: Base-Base interactions energy: -279.368 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.611 local terms energy: -155.100041 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -192.280884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.280884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.280884 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.713 local terms energy: -122.810876 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -209.170464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170464 (E_RNA) where: Base-Base interactions energy: -96.500 where: short stacking energy: -62.546 Base-Backbone interact. energy: 1.078 local terms energy: -113.749030 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -716.143276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.143276 (E_RNA) where: Base-Base interactions energy: -481.058 where: short stacking energy: -225.549 Base-Backbone interact. energy: -0.705 local terms energy: -234.380285 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -72.436 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -678.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.155717 (E_RNA) where: Base-Base interactions energy: -470.238 where: short stacking energy: -206.662 Base-Backbone interact. energy: -0.357 local terms energy: -207.561456 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -58.134 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -657.543601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.543601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.543601 (E_RNA) where: Base-Base interactions energy: -454.581 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.917 local terms energy: -202.045768 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -31.736 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -596.699703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699703 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -199.899395 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -556.783645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783645 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.612 local terms energy: -172.552570 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -527.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646724 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -156.967 Base-Backbone interact. energy: -1.673 local terms energy: -178.749571 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -444.944752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.944752 (E_RNA) where: Base-Base interactions energy: -288.925 where: short stacking energy: -135.127 Base-Backbone interact. energy: 3.433 local terms energy: -159.452675 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -429.440168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.440168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.440168 (E_RNA) where: Base-Base interactions energy: -279.452 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.280 local terms energy: -149.708688 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -209.797204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.797204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797204 (E_RNA) where: Base-Base interactions energy: -76.484 where: short stacking energy: -59.487 Base-Backbone interact. energy: 0.038 local terms energy: -133.351451 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -193.484104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.484104 (E_RNA) where: Base-Base interactions energy: -76.702 where: short stacking energy: -53.228 Base-Backbone interact. energy: 0.217 local terms energy: -116.998552 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 5.298 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -712.373131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.373131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.373131 (E_RNA) where: Base-Base interactions energy: -466.459 where: short stacking energy: -223.510 Base-Backbone interact. energy: -0.324 local terms energy: -245.590429 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -663.347243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.347243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.347243 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -199.045 Base-Backbone interact. energy: -1.128 local terms energy: -219.312231 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -57.789 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -676.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.153017 (E_RNA) where: Base-Base interactions energy: -458.471 where: short stacking energy: -206.064 Base-Backbone interact. energy: -1.030 local terms energy: -216.652315 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -61.834 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -617.731132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.731132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.731132 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -182.908 Base-Backbone interact. energy: -0.929 local terms energy: -193.123292 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -561.322994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322994 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -176.596 Base-Backbone interact. energy: 0.044 local terms energy: -171.835683 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -553.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403920 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.146 local terms energy: -183.018796 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -441.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.422015 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -139.327 Base-Backbone interact. energy: 0.113 local terms energy: -161.853489 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -24.459 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -410.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.388847 (E_RNA) where: Base-Base interactions energy: -250.097 where: short stacking energy: -128.685 Base-Backbone interact. energy: 1.970 local terms energy: -162.261959 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -221.989283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989283 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -66.356 Base-Backbone interact. energy: 2.737 local terms energy: -137.034641 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -189.810171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.810171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.810171 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -65.552 Base-Backbone interact. energy: 0.236 local terms energy: -119.663700 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -0.378 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: 100 Temperature: 0.900000 Total energy: -693.694929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.694929 (E_RNA) where: Base-Base interactions energy: -471.812 where: short stacking energy: -216.092 Base-Backbone interact. energy: -0.945 local terms energy: -220.938372 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -666.548924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.548924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.548924 (E_RNA) where: Base-Base interactions energy: -454.220 where: short stacking energy: -204.537 Base-Backbone interact. energy: -1.084 local terms energy: -211.244901 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -55.035 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -626.920095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.920095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.920095 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -195.225 Base-Backbone interact. energy: -0.313 local terms energy: -204.491414 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -32.814 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -637.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.327059 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -184.055 Base-Backbone interact. energy: -1.168 local terms energy: -197.240257 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -560.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730158 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -163.841 Base-Backbone interact. energy: 0.808 local terms energy: -193.066861 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -529.082172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082172 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.336 local terms energy: -185.337664 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -416.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.302835 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -126.527 Base-Backbone interact. energy: 0.202 local terms energy: -165.757915 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -426.431080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.431080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.431080 (E_RNA) where: Base-Base interactions energy: -267.938 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.663 local terms energy: -157.829966 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -14.647 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -217.262894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.262894 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.683 local terms energy: -113.284206 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -15.343 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -202.236222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.236222 (E_RNA) where: Base-Base interactions energy: -82.021 where: short stacking energy: -65.929 Base-Backbone interact. energy: 0.024 local terms energy: -120.239052 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -5.220 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -696.903863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.903863 (E_RNA) where: Base-Base interactions energy: -465.748 where: short stacking energy: -212.084 Base-Backbone interact. energy: -0.836 local terms energy: -230.320411 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -666.753078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.753078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.753078 (E_RNA) where: Base-Base interactions energy: -461.416 where: short stacking energy: -205.729 Base-Backbone interact. energy: -0.229 local terms energy: -205.108448 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -58.648 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: 101 Temperature: 1.000000 Total energy: -654.166628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.166628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.166628 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -182.646 Base-Backbone interact. energy: -0.950 local terms energy: -204.962046 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -52.848 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -669.971733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.971733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.971733 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -191.018 Base-Backbone interact. energy: -0.615 local terms energy: -226.254732 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -66.809 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -584.681534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681534 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -165.336 Base-Backbone interact. energy: 0.540 local terms energy: -192.544092 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -552.514269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514269 (E_RNA) where: Base-Base interactions energy: -367.815 where: short stacking energy: -163.056 Base-Backbone interact. energy: -1.030 local terms energy: -183.669090 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -418.118326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.118326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118326 (E_RNA) where: Base-Base interactions energy: -259.147 where: short stacking energy: -130.669 Base-Backbone interact. energy: 0.739 local terms energy: -159.710976 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -13.535 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -419.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.995467 (E_RNA) where: Base-Base interactions energy: -283.948 where: short stacking energy: -132.128 Base-Backbone interact. energy: -1.058 local terms energy: -134.989624 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -25.901 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -229.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.546486 (E_RNA) where: Base-Base interactions energy: -118.892 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.571 local terms energy: -110.083301 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -196.825175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825175 (E_RNA) where: Base-Base interactions energy: -77.540 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.056 local terms energy: -119.229173 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -6.777 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -691.593741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.593741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.593741 (E_RNA) where: Base-Base interactions energy: -471.881 where: short stacking energy: -218.381 Base-Backbone interact. energy: -0.141 local terms energy: -219.571381 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -71.257 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -672.312578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.312578 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -198.566 Base-Backbone interact. energy: -0.236 local terms energy: -221.560886 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -657.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.897681 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -181.219 Base-Backbone interact. energy: -1.036 local terms energy: -220.022936 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -61.951 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -624.620712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.620712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.620712 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -182.289 Base-Backbone interact. energy: -1.498 local terms energy: -213.153986 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -561.207958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207958 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -183.767 Base-Backbone interact. energy: -0.624 local terms energy: -179.702467 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -57.367 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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -570.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942542 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.618 local terms energy: -189.868779 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -417.359588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.359588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.359588 (E_RNA) where: Base-Base interactions energy: -248.561 where: short stacking energy: -106.572 Base-Backbone interact. energy: 0.936 local terms energy: -169.734634 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -397.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.072933 (E_RNA) where: Base-Base interactions energy: -247.960 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.494 local terms energy: -148.619549 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -225.110547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.110547 (E_RNA) where: Base-Base interactions energy: -105.846 where: short stacking energy: -63.615 Base-Backbone interact. energy: -1.188 local terms energy: -118.076293 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -183.730922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730922 (E_RNA) where: Base-Base interactions energy: -65.253 where: short stacking energy: -46.271 Base-Backbone interact. energy: 0.610 local terms energy: -119.088248 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: 6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -711.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.133148 (E_RNA) where: Base-Base interactions energy: -477.957 where: short stacking energy: -224.817 Base-Backbone interact. energy: -0.225 local terms energy: -232.951591 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -701.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.020377 (E_RNA) where: Base-Base interactions energy: -481.172 where: short stacking energy: -201.977 Base-Backbone interact. energy: 0.163 local terms energy: -220.011724 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -633.531451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.531451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.531451 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.493 local terms energy: -199.770274 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -615.391968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391968 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.649 local terms energy: -198.147402 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -558.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730670 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.074 local terms energy: -176.530721 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -45.169 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -579.412665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412665 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.743 local terms energy: -184.329382 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -421.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.039131 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -113.733 Base-Backbone interact. energy: 1.038 local terms energy: -158.888669 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -384.235355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.235355 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -109.349 Base-Backbone interact. energy: -1.042 local terms energy: -147.076390 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -21.586 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -183.516393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.516393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.516393 (E_RNA) where: Base-Base interactions energy: -58.632 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.778 local terms energy: -124.106436 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -179.748075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.748075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.748075 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.216 local terms energy: -122.787056 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -718.380373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.380373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380373 (E_RNA) where: Base-Base interactions energy: -480.016 where: short stacking energy: -233.804 Base-Backbone interact. energy: -1.222 local terms energy: -237.142288 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -69.539 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -686.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.732786 (E_RNA) where: Base-Base interactions energy: -464.845 where: short stacking energy: -212.277 Base-Backbone interact. energy: -0.856 local terms energy: -221.032248 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -629.577137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.577137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.577137 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.005 local terms energy: -198.748246 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -616.771882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771882 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.737 local terms energy: -213.128431 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -569.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348545 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.498 local terms energy: -194.297908 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -585.615314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615314 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.452 local terms energy: -185.770716 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -435.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.898360 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.880 local terms energy: -162.201041 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -394.471443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471443 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -113.914 Base-Backbone interact. energy: 0.262 local terms energy: -138.320159 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -15.487 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: 104 Temperature: 1.300000 Total energy: -204.261096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.261096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.261096 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.786 local terms energy: -119.227180 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -197.311607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.311607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.311607 (E_RNA) where: Base-Base interactions energy: -85.608 where: short stacking energy: -78.740 Base-Backbone interact. energy: 0.465 local terms energy: -112.168586 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -4.873 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -718.310186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.310186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.310186 (E_RNA) where: Base-Base interactions energy: -480.322 where: short stacking energy: -219.649 Base-Backbone interact. energy: -0.283 local terms energy: -237.705633 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -70.707 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -673.640360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.640360 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -203.637 Base-Backbone interact. energy: 0.140 local terms energy: -230.211582 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -59.623 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -648.548151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.548151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.548151 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -196.756 Base-Backbone interact. energy: -0.298 local terms energy: -214.116656 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -603.918440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918440 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.461 local terms energy: -204.604357 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -52.476 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: 105 Temperature: 1.100000 Total energy: -589.954806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954806 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -177.905 Base-Backbone interact. energy: -0.606 local terms energy: -197.992828 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -50.143 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -597.178627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178627 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.351 local terms energy: -188.748932 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.754 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -405.356997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356997 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.272 local terms energy: -131.052731 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -21.402 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -369.764222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764222 (E_RNA) where: Base-Base interactions energy: -224.766 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.758 local terms energy: -144.240432 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -12.578 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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -221.692271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.692271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.692271 (E_RNA) where: Base-Base interactions energy: -88.961 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.934 local terms energy: -134.665138 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -11.465 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -198.602628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.602628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.602628 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.458 local terms energy: -119.801752 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 4.699 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -685.419843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.419843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.419843 (E_RNA) where: Base-Base interactions energy: -458.949 where: short stacking energy: -215.702 Base-Backbone interact. energy: -1.111 local terms energy: -225.359990 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -61.089 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -696.821895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.821895 (E_RNA) where: Base-Base interactions energy: -470.623 where: short stacking energy: -225.401 Base-Backbone interact. energy: -0.794 local terms energy: -225.404774 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -71.970 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -624.224156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.224156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.224156 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -170.413 Base-Backbone interact. energy: 1.643 local terms energy: -207.184538 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -612.521990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521990 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.554 local terms energy: -189.974900 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -571.411857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411857 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.954 local terms energy: -200.321172 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -43.379 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: 106 Temperature: 1.150000 Total energy: -563.251001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.251001 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.245 local terms energy: -194.455933 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -371.144903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.144903 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -98.788 Base-Backbone interact. energy: 4.436 local terms energy: -143.371583 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -15.974 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -348.416541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.416541 (E_RNA) where: Base-Base interactions energy: -192.048 where: short stacking energy: -113.827 Base-Backbone interact. energy: 0.603 local terms energy: -156.971801 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -25.539 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -197.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319945 (E_RNA) where: Base-Base interactions energy: -95.013 where: short stacking energy: -56.386 Base-Backbone interact. energy: 0.419 local terms energy: -102.726114 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: 6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -189.654269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.654269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.654269 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -45.354 Base-Backbone interact. energy: -1.135 local terms energy: -123.397556 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -688.977243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.977243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.977243 (E_RNA) where: Base-Base interactions energy: -461.754 where: short stacking energy: -204.654 Base-Backbone interact. energy: -0.664 local terms energy: -226.558873 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -58.817 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -690.557908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.557908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.557908 (E_RNA) where: Base-Base interactions energy: -460.621 where: short stacking energy: -217.873 Base-Backbone interact. energy: -0.186 local terms energy: -229.751044 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -71.866 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -638.317539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.317539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.317539 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -184.514 Base-Backbone interact. energy: -1.088 local terms energy: -210.407489 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -29.890 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -618.396770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.396770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.396770 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -184.133 Base-Backbone interact. energy: -0.191 local terms energy: -186.200132 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.924811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924811 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.335 local terms energy: -189.234170 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -42.955 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -524.967494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.967494 (E_RNA) where: Base-Base interactions energy: -350.022 where: short stacking energy: -154.717 Base-Backbone interact. energy: -1.071 local terms energy: -173.873576 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -370.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.948474 (E_RNA) where: Base-Base interactions energy: -237.064 where: short stacking energy: -121.374 Base-Backbone interact. energy: 1.251 local terms energy: -135.135765 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -366.737294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.737294 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -110.769 Base-Backbone interact. energy: -0.950 local terms energy: -146.725358 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -200.470616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.470616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.470616 (E_RNA) where: Base-Base interactions energy: -92.009 where: short stacking energy: -63.763 Base-Backbone interact. energy: -1.072 local terms energy: -107.389754 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -191.831170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.831170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.831170 (E_RNA) where: Base-Base interactions energy: -85.827 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.001 local terms energy: -106.003060 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.522 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -693.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.368580 (E_RNA) where: Base-Base interactions energy: -464.782 where: short stacking energy: -207.584 Base-Backbone interact. energy: -0.016 local terms energy: -228.570522 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -69.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -682.036228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.036228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.036228 (E_RNA) where: Base-Base interactions energy: -459.744 where: short stacking energy: -217.569 Base-Backbone interact. energy: -0.552 local terms energy: -221.740416 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -637.179186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.179186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.179186 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -202.026 Base-Backbone interact. energy: -0.055 local terms energy: -213.808947 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825370 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.597 local terms energy: -192.816987 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -609.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604947 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -180.222 Base-Backbone interact. energy: 0.660 local terms energy: -193.038112 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -477.178164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.178164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.178164 (E_RNA) where: Base-Base interactions energy: -310.746 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.882 local terms energy: -165.550483 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -374.029640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.029640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029640 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.453 local terms energy: -155.085874 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -30.391 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -370.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.963501 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.747 local terms energy: -145.826745 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -7.640 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: 108 Temperature: 1.300000 Total energy: -203.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461941 (E_RNA) where: Base-Base interactions energy: -72.488 where: short stacking energy: -59.661 Base-Backbone interact. energy: 0.339 local terms energy: -131.313555 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -193.148056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.148056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.148056 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -48.496 Base-Backbone interact. energy: 0.039 local terms energy: -118.148314 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: 0.910 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -701.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.656723 (E_RNA) where: Base-Base interactions energy: -473.009 where: short stacking energy: -227.949 Base-Backbone interact. energy: -0.217 local terms energy: -228.431012 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -652.444932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.444932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.444932 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.124 local terms energy: -211.249253 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -668.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.028810 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -206.303 Base-Backbone interact. energy: -0.900 local terms energy: -233.922522 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -606.661509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661509 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -180.740 Base-Backbone interact. energy: -1.384 local terms energy: -188.981751 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.529 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.412874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412874 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -176.229 Base-Backbone interact. energy: -1.490 local terms energy: -176.034222 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -519.694958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.694958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.694958 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -148.710 Base-Backbone interact. energy: -1.594 local terms energy: -161.691484 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -377.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.160229 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -109.885 Base-Backbone interact. energy: -1.479 local terms energy: -153.947806 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -361.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.552976 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -121.009 Base-Backbone interact. energy: 3.411 local terms energy: -152.022091 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.949 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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -183.318731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.318731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.318731 (E_RNA) where: Base-Base interactions energy: -57.281 where: short stacking energy: -47.066 Base-Backbone interact. energy: 0.837 local terms energy: -126.874950 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -258.047728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.047728 (E_RNA) where: Base-Base interactions energy: -134.204 where: short stacking energy: -68.463 Base-Backbone interact. energy: -1.054 local terms energy: -122.789331 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -21.074 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -711.785762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.785762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.785762 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -226.735 Base-Backbone interact. energy: -0.922 local terms energy: -234.519591 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -659.790542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.790542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.790542 (E_RNA) where: Base-Base interactions energy: -451.695 where: short stacking energy: -203.069 Base-Backbone interact. energy: -0.013 local terms energy: -208.082168 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -65.710 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -668.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.768529 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -194.287 Base-Backbone interact. energy: 0.141 local terms energy: -217.443331 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -30.753 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -588.031606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.031606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031606 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.064 local terms energy: -189.948822 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -550.469758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469758 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.428 local terms energy: -180.391255 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -531.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265972 (E_RNA) where: Base-Base interactions energy: -359.458 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.688 local terms energy: -171.120546 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.919 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -395.104608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104608 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.637 local terms energy: -156.327868 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -336.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.556012 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.163 local terms energy: -142.861300 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -270.752387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.752387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.752387 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -77.401 Base-Backbone interact. energy: 0.603 local terms energy: -138.434088 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -182.516475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.516475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.516475 (E_RNA) where: Base-Base interactions energy: -59.910 where: short stacking energy: -47.737 Base-Backbone interact. energy: 0.865 local terms energy: -123.471125 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -708.181318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.181318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181318 (E_RNA) where: Base-Base interactions energy: -479.142 where: short stacking energy: -218.987 Base-Backbone interact. energy: -0.328 local terms energy: -228.711898 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -72.048 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -689.015050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.015050 (E_RNA) where: Base-Base interactions energy: -492.753 where: short stacking energy: -204.467 Base-Backbone interact. energy: -1.684 local terms energy: -194.577803 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -60.535 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: 111 Temperature: 1.000000 Total energy: -646.792752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.792752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.792752 (E_RNA) where: Base-Base interactions energy: -448.564 where: short stacking energy: -200.749 Base-Backbone interact. energy: -0.057 local terms energy: -198.171897 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -598.065713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065713 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -201.991 Base-Backbone interact. energy: 0.121 local terms energy: -193.218104 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -572.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220891 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -177.714 Base-Backbone interact. energy: 1.898 local terms energy: -174.220276 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.911 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -543.526958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.526958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526958 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.600 local terms energy: -151.520125 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -37.797 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -378.822135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822135 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -93.838 Base-Backbone interact. energy: 0.079 local terms energy: -160.535944 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -17.381 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: 111 Temperature: 1.250000 Total energy: -349.980820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.980820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.980820 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -100.529 Base-Backbone interact. energy: 4.563 local terms energy: -161.746677 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -247.378259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.378259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.378259 (E_RNA) where: Base-Base interactions energy: -118.931 where: short stacking energy: -79.090 Base-Backbone interact. energy: 2.632 local terms energy: -131.079143 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -6.870 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -224.098794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.098794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098794 (E_RNA) where: Base-Base interactions energy: -100.006 where: short stacking energy: -56.444 Base-Backbone interact. energy: -0.694 local terms energy: -123.398843 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -698.759468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.759468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.759468 (E_RNA) where: Base-Base interactions energy: -458.185 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.611 local terms energy: -239.963108 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -64.882 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -664.618569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.618569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.618569 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -194.605 Base-Backbone interact. energy: 0.244 local terms energy: -207.236054 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -634.876723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.876723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.876723 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -189.254 Base-Backbone interact. energy: -0.154 local terms energy: -196.432475 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -31.682 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -601.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366042 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -191.396 Base-Backbone interact. energy: -0.445 local terms energy: -209.153421 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -59.574 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -575.024305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024305 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.958 local terms energy: -185.120444 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -563.542439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542439 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -165.921 Base-Backbone interact. energy: -1.143 local terms energy: -179.878618 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -37.674 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: 112 Temperature: 1.200000 Total energy: -378.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537883 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.655 local terms energy: -141.606131 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -348.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.779837 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -98.506 Base-Backbone interact. energy: -0.709 local terms energy: -133.110774 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.498 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -198.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.354234 (E_RNA) where: Base-Base interactions energy: -84.263 where: short stacking energy: -59.694 Base-Backbone interact. energy: 4.358 local terms energy: -118.448920 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -245.533547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.533547 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.187 local terms energy: -127.446311 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -695.770501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.770501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.770501 (E_RNA) where: Base-Base interactions energy: -466.210 where: short stacking energy: -211.304 Base-Backbone interact. energy: -0.405 local terms energy: -229.154992 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -36.017 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -680.263827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.263827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.263827 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.927 local terms energy: -226.612432 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -31.743 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -633.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.221383 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.050 local terms energy: -220.982808 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -617.842386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.842386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842386 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -181.072 Base-Backbone interact. energy: 1.383 local terms energy: -223.490173 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -595.457280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457280 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.916 local terms energy: -195.822113 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -37.956 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.007256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007256 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -151.543 Base-Backbone interact. energy: 0.534 local terms energy: -161.626132 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -34.664 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -404.955663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.955663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.955663 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -126.061 Base-Backbone interact. energy: -1.236 local terms energy: -166.618387 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -330.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.686337 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -96.530 Base-Backbone interact. energy: 1.840 local terms energy: -138.900609 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -180.396735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.396735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.396735 (E_RNA) where: Base-Base interactions energy: -76.444 where: short stacking energy: -64.859 Base-Backbone interact. energy: -1.005 local terms energy: -102.947240 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -189.509895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.509895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.509895 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -44.850 Base-Backbone interact. energy: -1.168 local terms energy: -96.937575 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: 11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -707.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.609434 (E_RNA) where: Base-Base interactions energy: -472.993 where: short stacking energy: -212.005 Base-Backbone interact. energy: -0.200 local terms energy: -234.416360 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -674.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.720868 (E_RNA) where: Base-Base interactions energy: -469.945 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.262 local terms energy: -204.513073 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -54.284 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -645.878732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.878732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.878732 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -198.738 Base-Backbone interact. energy: -0.006 local terms energy: -197.678407 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -48.175 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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -637.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.090392 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -192.640 Base-Backbone interact. energy: -0.345 local terms energy: -211.960099 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -55.570 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -613.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503654 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -183.937 Base-Backbone interact. energy: -1.011 local terms energy: -195.426745 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -550.195112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195112 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.530 local terms energy: -162.539210 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -427.749216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.749216 (E_RNA) where: Base-Base interactions energy: -270.461 where: short stacking energy: -139.423 Base-Backbone interact. energy: 0.196 local terms energy: -157.483328 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -339.026563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.026563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.026563 (E_RNA) where: Base-Base interactions energy: -191.493 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.029 local terms energy: -147.503987 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -198.044384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.044384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.044384 (E_RNA) where: Base-Base interactions energy: -64.867 where: short stacking energy: -57.202 Base-Backbone interact. energy: -1.270 local terms energy: -131.907388 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -188.974868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.974868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.974868 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.817 local terms energy: -115.942866 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -703.884052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.884052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.884052 (E_RNA) where: Base-Base interactions energy: -469.733 where: short stacking energy: -213.088 Base-Backbone interact. energy: -0.418 local terms energy: -233.733129 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -69.160 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: 115 Temperature: 0.950000 Total energy: -664.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.853446 (E_RNA) where: Base-Base interactions energy: -470.036 where: short stacking energy: -184.644 Base-Backbone interact. energy: 0.157 local terms energy: -194.974417 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -644.858943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.858943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.858943 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -212.179 Base-Backbone interact. energy: -1.182 local terms energy: -203.698748 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -69.834 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -635.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.609648 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -190.385 Base-Backbone interact. energy: -0.161 local terms energy: -189.246296 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -614.262591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.262591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262591 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -185.446 Base-Backbone interact. energy: 2.322 local terms energy: -189.900096 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -571.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262572 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -162.169 Base-Backbone interact. energy: -1.097 local terms energy: -180.053014 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -453.583858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.583858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583858 (E_RNA) where: Base-Base interactions energy: -302.274 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.379 local terms energy: -150.930146 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -386.184943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184943 (E_RNA) where: Base-Base interactions energy: -240.087 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.664 local terms energy: -145.433887 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -195.488732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.488732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.488732 (E_RNA) where: Base-Base interactions energy: -99.008 where: short stacking energy: -59.833 Base-Backbone interact. energy: 0.179 local terms energy: -96.660076 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -192.869310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.869310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.869310 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -37.019 Base-Backbone interact. energy: -1.137 local terms energy: -116.987122 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: 5.110 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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -698.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.504395 (E_RNA) where: Base-Base interactions energy: -461.087 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.725 local terms energy: -236.692062 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -652.978055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.978055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.978055 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -204.428 Base-Backbone interact. energy: -0.300 local terms energy: -203.838405 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -657.685895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.685895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.685895 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.234 local terms energy: -226.516043 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -626.792983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.792983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.792983 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -185.473 Base-Backbone interact. energy: -1.230 local terms energy: -210.263293 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -591.104579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104579 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.909 local terms energy: -202.279949 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -575.307286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307286 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -161.855 Base-Backbone interact. energy: -1.061 local terms energy: -178.079917 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -36.558 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -519.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319395 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.045 local terms energy: -185.156556 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -355.567587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.567587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.567587 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.267 local terms energy: -134.787031 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -203.561994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.561994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.561994 (E_RNA) where: Base-Base interactions energy: -80.806 where: short stacking energy: -58.645 Base-Backbone interact. energy: 0.582 local terms energy: -123.338243 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -191.502919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.502919 (E_RNA) where: Base-Base interactions energy: -73.407 where: short stacking energy: -49.140 Base-Backbone interact. energy: -1.573 local terms energy: -116.523595 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -716.345479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.345479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.345479 (E_RNA) where: Base-Base interactions energy: -477.755 where: short stacking energy: -226.805 Base-Backbone interact. energy: -0.118 local terms energy: -238.472619 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -73.061 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -657.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.150526 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -203.152 Base-Backbone interact. energy: -0.101 local terms energy: -211.054370 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -654.022944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.022944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.022944 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -204.392 Base-Backbone interact. energy: 0.868 local terms energy: -219.707395 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -64.809 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -619.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.913300 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -187.723 Base-Backbone interact. energy: -0.135 local terms energy: -193.198250 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -627.453988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.453988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.453988 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -187.871 Base-Backbone interact. energy: 0.036 local terms energy: -186.752372 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -600.202540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202540 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.890 local terms energy: -195.890722 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -485.770871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770871 (E_RNA) where: Base-Base interactions energy: -332.326 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.312 local terms energy: -153.133101 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -406.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.824313 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -117.064 Base-Backbone interact. energy: 0.608 local terms energy: -168.466080 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -30.207 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: 117 Temperature: 1.300000 Total energy: -203.322433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.322433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.322433 (E_RNA) where: Base-Base interactions energy: -79.401 where: short stacking energy: -68.209 Base-Backbone interact. energy: 0.206 local terms energy: -124.127531 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -3.317 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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -206.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144669 (E_RNA) where: Base-Base interactions energy: -83.883 where: short stacking energy: -67.313 Base-Backbone interact. energy: 0.474 local terms energy: -122.735881 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.367 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: 118 Temperature: 0.900000 Total energy: -716.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.459784 (E_RNA) where: Base-Base interactions energy: -484.261 where: short stacking energy: -225.000 Base-Backbone interact. energy: -0.592 local terms energy: -231.607011 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -70.653 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -660.624621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.624621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.624621 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -193.422 Base-Backbone interact. energy: -0.845 local terms energy: -210.271642 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -641.212577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.212577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.212577 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.830 local terms energy: -199.569282 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -58.784 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -634.784050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.784050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.784050 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -189.425 Base-Backbone interact. energy: -0.380 local terms energy: -217.128084 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -57.219 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -583.828961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828961 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.658 local terms energy: -169.817581 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -33.047 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: 118 Temperature: 1.150000 Total energy: -572.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.392230 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -165.801 Base-Backbone interact. energy: -2.029 local terms energy: -173.540179 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -503.068239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068239 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.569 local terms energy: -183.742989 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -406.887449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.887449 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.316 local terms energy: -161.359831 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -21.150 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -230.502585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.502585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.502585 (E_RNA) where: Base-Base interactions energy: -100.590 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.541 local terms energy: -129.371815 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -192.114342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.114342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.114342 (E_RNA) where: Base-Base interactions energy: -80.948 where: short stacking energy: -67.502 Base-Backbone interact. energy: -1.256 local terms energy: -109.910867 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -690.714302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.714302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.714302 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -217.422 Base-Backbone interact. energy: -1.449 local terms energy: -224.583545 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -70.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -643.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.639734 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -200.107 Base-Backbone interact. energy: -0.165 local terms energy: -206.599430 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -57.338 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -627.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.204083 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -179.238 Base-Backbone interact. energy: -0.995 local terms energy: -203.818244 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -635.782733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.782733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782733 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -191.691 Base-Backbone interact. energy: -0.315 local terms energy: -212.775760 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -599.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818227 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.470 local terms energy: -189.565501 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -37.784 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -568.795736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795736 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.421 local terms energy: -185.579409 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276967 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -146.004 Base-Backbone interact. energy: -1.000 local terms energy: -172.922456 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -40.087 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -401.829376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.829376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.829376 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -127.733 Base-Backbone interact. energy: 0.209 local terms energy: -151.653234 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -203.215795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215795 (E_RNA) where: Base-Base interactions energy: -84.250 where: short stacking energy: -63.059 Base-Backbone interact. energy: 0.111 local terms energy: -119.077637 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -180.377310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.377310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.377310 (E_RNA) where: Base-Base interactions energy: -59.285 where: short stacking energy: -58.577 Base-Backbone interact. energy: -1.438 local terms energy: -119.654593 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.913 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -670.283690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.283690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283690 (E_RNA) where: Base-Base interactions energy: -448.983 where: short stacking energy: -205.939 Base-Backbone interact. energy: -1.026 local terms energy: -220.274936 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -20.393 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: 120 Temperature: 0.950000 Total energy: -677.735360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.735360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.735360 (E_RNA) where: Base-Base interactions energy: -452.437 where: short stacking energy: -211.688 Base-Backbone interact. energy: -0.024 local terms energy: -225.274639 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -650.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.954840 (E_RNA) where: Base-Base interactions energy: -455.847 where: short stacking energy: -215.719 Base-Backbone interact. energy: -0.872 local terms energy: -194.235081 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -625.364186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.364186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364186 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -193.424 Base-Backbone interact. energy: -0.821 local terms energy: -209.740737 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -57.626 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.139698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.139698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139698 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.842 local terms energy: -177.873034 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -599.920488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920488 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -180.305 Base-Backbone interact. energy: -0.526 local terms energy: -176.574761 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.127 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -520.108203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.108203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.108203 (E_RNA) where: Base-Base interactions energy: -336.147 where: short stacking energy: -158.309 Base-Backbone interact. energy: 0.034 local terms energy: -183.994434 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -398.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.616050 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.394 local terms energy: -160.011199 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -230.286952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.286952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.286952 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -64.690 Base-Backbone interact. energy: 0.179 local terms energy: -111.906816 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: 3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -187.020048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.020048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.020048 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.506 local terms energy: -140.149108 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -670.533768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.533768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533768 (E_RNA) where: Base-Base interactions energy: -452.473 where: short stacking energy: -204.738 Base-Backbone interact. energy: -0.807 local terms energy: -217.253791 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -693.291347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.291347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.291347 (E_RNA) where: Base-Base interactions energy: -465.076 where: short stacking energy: -223.921 Base-Backbone interact. energy: -1.300 local terms energy: -226.914971 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -66.227 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -641.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.830096 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -200.679 Base-Backbone interact. energy: -0.766 local terms energy: -198.403752 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -27.265 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -608.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655258 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.550 local terms energy: -201.420765 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -607.663700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.663700 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -173.128 Base-Backbone interact. energy: 0.265 local terms energy: -183.498432 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -587.794678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794678 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -163.715 Base-Backbone interact. energy: 0.974 local terms energy: -186.288198 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -41.820 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -524.503458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503458 (E_RNA) where: Base-Base interactions energy: -349.918 where: short stacking energy: -157.896 Base-Backbone interact. energy: 1.088 local terms energy: -175.673106 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -409.908324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.908324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908324 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -127.783 Base-Backbone interact. energy: -1.949 local terms energy: -145.347157 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -233.891132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.891132 (E_RNA) where: Base-Base interactions energy: -129.130 where: short stacking energy: -80.961 Base-Backbone interact. energy: 0.580 local terms energy: -105.340584 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -13.397 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -206.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.602206 (E_RNA) where: Base-Base interactions energy: -81.894 where: short stacking energy: -47.380 Base-Backbone interact. energy: -2.413 local terms energy: -122.294992 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -701.854167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.854167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.854167 (E_RNA) where: Base-Base interactions energy: -477.923 where: short stacking energy: -234.477 Base-Backbone interact. energy: -0.531 local terms energy: -223.400086 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -658.444939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.444939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.444939 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.142 local terms energy: -218.839702 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -57.131 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: 122 Temperature: 1.000000 Total energy: -651.928397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.928397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.928397 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -202.872 Base-Backbone interact. energy: -0.432 local terms energy: -208.831020 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -606.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650933 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -188.842 Base-Backbone interact. energy: 0.288 local terms energy: -206.899451 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -602.556844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556844 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.841 local terms energy: -177.226073 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -581.185346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185346 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.141 local terms energy: -183.493777 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -517.934897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.934897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934897 (E_RNA) where: Base-Base interactions energy: -349.472 where: short stacking energy: -154.486 Base-Backbone interact. energy: 2.813 local terms energy: -171.275753 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -37.498 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -396.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.089014 (E_RNA) where: Base-Base interactions energy: -250.783 where: short stacking energy: -114.371 Base-Backbone interact. energy: 0.071 local terms energy: -145.376734 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -197.262624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.262624 (E_RNA) where: Base-Base interactions energy: -86.799 where: short stacking energy: -59.623 Base-Backbone interact. energy: -1.712 local terms energy: -108.751448 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -213.932497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.932497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.932497 (E_RNA) where: Base-Base interactions energy: -96.655 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.254 local terms energy: -117.022997 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: 8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -698.334062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.334062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.334062 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -215.353 Base-Backbone interact. energy: -1.126 local terms energy: -232.089940 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -683.234931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.234931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.234931 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -206.197 Base-Backbone interact. energy: 1.534 local terms energy: -235.810764 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -62.694 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: 123 Temperature: 1.000000 Total energy: -652.215027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.215027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.215027 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -201.267 Base-Backbone interact. energy: 0.697 local terms energy: -229.332565 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -64.217 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -615.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.032363 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -192.652 Base-Backbone interact. energy: -0.293 local terms energy: -200.833377 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -607.251060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251060 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -179.478 Base-Backbone interact. energy: 1.097 local terms energy: -183.204204 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -43.488 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -576.034453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034453 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -162.215 Base-Backbone interact. energy: 0.236 local terms energy: -157.689511 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -515.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232109 (E_RNA) where: Base-Base interactions energy: -347.505 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.381 local terms energy: -167.346283 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -389.289683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.289683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.289683 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -103.835 Base-Backbone interact. energy: -1.823 local terms energy: -151.760120 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -183.046968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.046968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.046968 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -58.099 Base-Backbone interact. energy: -0.418 local terms energy: -111.963850 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -24.924 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -279.970768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.970768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.970768 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -75.713 Base-Backbone interact. energy: -0.995 local terms energy: -130.051071 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -698.906717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.906717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.906717 (E_RNA) where: Base-Base interactions energy: -475.557 where: short stacking energy: -221.063 Base-Backbone interact. energy: -1.144 local terms energy: -222.206331 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -71.959 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: 124 Temperature: 0.950000 Total energy: -686.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.766685 (E_RNA) where: Base-Base interactions energy: -466.496 where: short stacking energy: -214.984 Base-Backbone interact. energy: -0.419 local terms energy: -219.851310 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -641.486773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.486773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.486773 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -192.389 Base-Backbone interact. energy: -0.196 local terms energy: -208.194213 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -56.742 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -619.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.644603 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -187.450 Base-Backbone interact. energy: -0.265 local terms energy: -193.482199 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -605.696195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.696195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696195 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -175.284 Base-Backbone interact. energy: -1.022 local terms energy: -183.882361 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -51.087 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -592.694392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.694392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694392 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.832 local terms energy: -186.336148 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -520.238084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.238084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.238084 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.380 local terms energy: -182.757568 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -366.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934421 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -106.935 Base-Backbone interact. energy: -2.740 local terms energy: -136.021340 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -310.764082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.764082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.764082 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.372 local terms energy: -145.397573 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -180.917710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917710 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -62.493 Base-Backbone interact. energy: 4.026 local terms energy: -119.080947 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -703.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.387441 (E_RNA) where: Base-Base interactions energy: -465.124 where: short stacking energy: -234.450 Base-Backbone interact. energy: -0.512 local terms energy: -237.751378 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -670.591846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.591846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.591846 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -201.585 Base-Backbone interact. energy: -0.121 local terms energy: -213.750186 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -639.280407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.280407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.280407 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -191.056 Base-Backbone interact. energy: -0.341 local terms energy: -203.513057 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -628.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.912429 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -166.240 Base-Backbone interact. energy: 2.209 local terms energy: -202.583314 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -40.776 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -603.954893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954893 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.416 local terms energy: -193.356761 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -57.564 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -618.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.982298 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -187.204 Base-Backbone interact. energy: 1.280 local terms energy: -201.913248 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -486.535192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535192 (E_RNA) where: Base-Base interactions energy: -319.699 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.497 local terms energy: -166.339301 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -353.224995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.224995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.224995 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -102.051 Base-Backbone interact. energy: 0.951 local terms energy: -140.193923 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -4.114 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -292.042360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.042360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.042360 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -76.602 Base-Backbone interact. energy: 1.278 local terms energy: -136.199458 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -200.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067815 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -60.915 Base-Backbone interact. energy: -1.003 local terms energy: -117.306382 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -721.503619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.503619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.503619 (E_RNA) where: Base-Base interactions energy: -482.563 where: short stacking energy: -224.235 Base-Backbone interact. energy: -0.723 local terms energy: -238.217521 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -672.740329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.740329 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -215.558 Base-Backbone interact. energy: -0.067 local terms energy: -232.944179 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -67.609 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -628.393838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.393838 (E_RNA) where: Base-Base interactions energy: -446.053 where: short stacking energy: -190.679 Base-Backbone interact. energy: -0.651 local terms energy: -181.690558 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -620.663836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.663836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663836 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -195.035 Base-Backbone interact. energy: 1.293 local terms energy: -195.014125 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -629.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.244452 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -184.698 Base-Backbone interact. energy: -0.250 local terms energy: -194.680613 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -580.474229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474229 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -188.787 Base-Backbone interact. energy: 0.960 local terms energy: -185.628441 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -55.174 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: 126 Temperature: 1.200000 Total energy: -464.158374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.158374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.158374 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -144.100 Base-Backbone interact. energy: 0.598 local terms energy: -166.042494 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -348.325850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.325850 (E_RNA) where: Base-Base interactions energy: -190.778 where: short stacking energy: -91.758 Base-Backbone interact. energy: 0.674 local terms energy: -158.221987 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -299.115300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.115300 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -79.579 Base-Backbone interact. energy: 1.174 local terms energy: -149.084015 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -185.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.842912 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -64.170 Base-Backbone interact. energy: 3.765 local terms energy: -105.360316 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -704.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.561907 (E_RNA) where: Base-Base interactions energy: -472.495 where: short stacking energy: -211.033 Base-Backbone interact. energy: -1.808 local terms energy: -230.258025 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -65.353 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -670.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.970838 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -226.426 Base-Backbone interact. energy: -1.814 local terms energy: -220.377852 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -651.955738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.955738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.955738 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -180.287 Base-Backbone interact. energy: 2.488 local terms energy: -207.677765 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -635.539425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.539425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.539425 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -186.891 Base-Backbone interact. energy: -0.684 local terms energy: -202.754660 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -27.720 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -598.002259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002259 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.600 local terms energy: -189.264738 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -57.280 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -552.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435863 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -143.063 Base-Backbone interact. energy: 2.355 local terms energy: -187.573764 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -36.597 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -430.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.848855 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -126.027 Base-Backbone interact. energy: -2.760 local terms energy: -163.502470 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -339.166242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166242 (E_RNA) where: Base-Base interactions energy: -193.258 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.347 local terms energy: -145.560976 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -285.535160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.535160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.535160 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -77.643 Base-Backbone interact. energy: -1.281 local terms energy: -125.231401 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -224.601585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.601585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.601585 (E_RNA) where: Base-Base interactions energy: -83.913 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.511 local terms energy: -140.178540 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -703.481917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.481917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.481917 (E_RNA) where: Base-Base interactions energy: -471.144 where: short stacking energy: -218.055 Base-Backbone interact. energy: -0.206 local terms energy: -232.131645 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -670.404068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.404068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.404068 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -206.236 Base-Backbone interact. energy: 1.765 local terms energy: -220.271897 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -60.946 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -652.030766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.030766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.030766 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -188.333 Base-Backbone interact. energy: 0.735 local terms energy: -197.893350 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -627.573936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.573936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.573936 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -181.995 Base-Backbone interact. energy: 0.272 local terms energy: -200.647326 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -49.165 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: 128 Temperature: 1.100000 Total energy: -591.709423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709423 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -171.577 Base-Backbone interact. energy: -2.048 local terms energy: -180.229308 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -556.593366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593366 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -169.786 Base-Backbone interact. energy: -1.473 local terms energy: -176.476649 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -487.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.793359 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.396 local terms energy: -179.357512 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -367.560558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.560558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.560558 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -95.737 Base-Backbone interact. energy: -1.168 local terms energy: -144.732159 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -16.130 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -299.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095540 (E_RNA) where: Base-Base interactions energy: -175.482 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.722 local terms energy: -122.890796 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -199.311979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.311979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.311979 (E_RNA) where: Base-Base interactions energy: -65.542 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.964 local terms energy: -132.805857 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -1.393 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -707.178449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.178449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.178449 (E_RNA) where: Base-Base interactions energy: -471.963 where: short stacking energy: -218.457 Base-Backbone interact. energy: -0.822 local terms energy: -234.392976 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.798 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -669.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.617177 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -204.621 Base-Backbone interact. energy: -0.514 local terms energy: -223.618773 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -62.619 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -652.083418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.083418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083418 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -188.092 Base-Backbone interact. energy: -2.612 local terms energy: -214.821655 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -569.894484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894484 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -170.208 Base-Backbone interact. energy: -1.699 local terms energy: -197.531827 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -48.807 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -572.076448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076448 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -155.279 Base-Backbone interact. energy: -1.085 local terms energy: -189.542837 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.044035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044035 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.579 local terms energy: -191.863609 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -493.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.772896 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -135.935 Base-Backbone interact. energy: 2.183 local terms energy: -180.513141 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -385.264881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.264881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.264881 (E_RNA) where: Base-Base interactions energy: -238.723 where: short stacking energy: -115.093 Base-Backbone interact. energy: -1.429 local terms energy: -145.112894 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -20.084 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -304.403422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403422 (E_RNA) where: Base-Base interactions energy: -182.823 where: short stacking energy: -103.267 Base-Backbone interact. energy: -1.643 local terms energy: -119.937506 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -206.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562440 (E_RNA) where: Base-Base interactions energy: -84.371 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.443 local terms energy: -121.748422 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -7.637 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -706.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.602422 (E_RNA) where: Base-Base interactions energy: -473.318 where: short stacking energy: -219.425 Base-Backbone interact. energy: -1.737 local terms energy: -231.547156 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -69.726 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -669.997514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.997514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.997514 (E_RNA) where: Base-Base interactions energy: -460.960 where: short stacking energy: -209.849 Base-Backbone interact. energy: -1.012 local terms energy: -208.025338 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -642.866533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.866533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.866533 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -184.928 Base-Backbone interact. energy: -1.268 local terms energy: -204.240732 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -606.271284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271284 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.135 local terms energy: -201.636069 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -581.105096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105096 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -156.372 Base-Backbone interact. energy: -1.112 local terms energy: -173.593563 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -564.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528915 (E_RNA) where: Base-Base interactions energy: -381.286 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.371 local terms energy: -182.871632 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -486.439717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439717 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.988 local terms energy: -158.042911 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -377.936078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936078 (E_RNA) where: Base-Base interactions energy: -223.955 where: short stacking energy: -120.009 Base-Backbone interact. energy: -2.134 local terms energy: -151.847045 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -312.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.929197 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -82.775 Base-Backbone interact. energy: -0.747 local terms energy: -115.503715 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -186.977274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.977274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.977274 (E_RNA) where: Base-Base interactions energy: -75.766 where: short stacking energy: -69.710 Base-Backbone interact. energy: 3.422 local terms energy: -114.633692 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: 5.262 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: 131 Temperature: 0.900000 Total energy: -712.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.662856 (E_RNA) where: Base-Base interactions energy: -484.751 where: short stacking energy: -228.348 Base-Backbone interact. energy: -0.442 local terms energy: -227.469158 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -74.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -655.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.396219 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -193.459 Base-Backbone interact. energy: 0.308 local terms energy: -213.608890 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -642.827007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.827007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.827007 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -195.126 Base-Backbone interact. energy: -0.254 local terms energy: -190.190890 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -56.966 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -600.018943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.018943 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -193.684 Base-Backbone interact. energy: 0.150 local terms energy: -202.168549 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -59.263 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -584.772532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772532 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -161.002 Base-Backbone interact. energy: 2.336 local terms energy: -171.143800 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -36.425 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -583.548800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548800 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -168.155 Base-Backbone interact. energy: 0.195 local terms energy: -193.351803 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -55.264 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -465.416262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.416262 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.786 local terms energy: -162.700248 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -397.257334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.257334 (E_RNA) where: Base-Base interactions energy: -237.177 where: short stacking energy: -110.070 Base-Backbone interact. energy: -1.237 local terms energy: -158.843157 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -24.056 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -286.544101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.544101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.544101 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -87.902 Base-Backbone interact. energy: 2.718 local terms energy: -129.151850 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -183.208183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208183 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -42.269 Base-Backbone interact. energy: -1.971 local terms energy: -115.559572 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: 11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -696.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.631709 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -207.486 Base-Backbone interact. energy: -0.416 local terms energy: -234.867736 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -658.047813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.047813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.047813 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -189.241 Base-Backbone interact. energy: -1.093 local terms energy: -219.044257 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -56.122 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: 132 Temperature: 1.000000 Total energy: -664.245441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.245441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.245441 (E_RNA) where: Base-Base interactions energy: -458.842 where: short stacking energy: -190.714 Base-Backbone interact. energy: -1.686 local terms energy: -203.716864 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -24.762 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.952296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952296 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -180.105 Base-Backbone interact. energy: 0.153 local terms energy: -195.314783 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -600.400033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400033 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -169.777 Base-Backbone interact. energy: 0.332 local terms energy: -183.153497 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -41.904 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -543.029333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029333 (E_RNA) where: Base-Base interactions energy: -354.473 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.357 local terms energy: -188.200224 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -491.590165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.590165 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.117 local terms energy: -165.349396 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -381.842062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842062 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -105.948 Base-Backbone interact. energy: -1.263 local terms energy: -158.157626 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -224.700841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700841 (E_RNA) where: Base-Base interactions energy: -91.928 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.398 local terms energy: -132.374629 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -11.894 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -270.774459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.774459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.774459 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -71.455 Base-Backbone interact. energy: -1.786 local terms energy: -129.561854 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -4.380 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -713.007810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.007810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.007810 (E_RNA) where: Base-Base interactions energy: -483.978 where: short stacking energy: -218.826 Base-Backbone interact. energy: -0.601 local terms energy: -228.429413 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -71.728 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -677.533000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.533000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.533000 (E_RNA) where: Base-Base interactions energy: -458.601 where: short stacking energy: -197.418 Base-Backbone interact. energy: -0.577 local terms energy: -218.355060 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -656.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.935035 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -195.978 Base-Backbone interact. energy: -1.521 local terms energy: -202.872229 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -56.545 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -619.772411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.772411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.772411 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -184.727 Base-Backbone interact. energy: 1.541 local terms energy: -184.275650 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -598.163220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163220 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -185.218 Base-Backbone interact. energy: -0.613 local terms energy: -186.086542 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -550.257862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257862 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.347 local terms energy: -188.609576 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -507.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810166 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -162.095 Base-Backbone interact. energy: -1.185 local terms energy: -176.123270 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.795 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -370.773689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773689 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.036 local terms energy: -144.852805 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -196.017525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.017525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.017525 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -58.065 Base-Backbone interact. energy: -2.459 local terms energy: -133.691464 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -251.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.589834 (E_RNA) where: Base-Base interactions energy: -130.343 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.467 local terms energy: -120.779821 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -697.391197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391197 (E_RNA) where: Base-Base interactions energy: -461.916 where: short stacking energy: -202.794 Base-Backbone interact. energy: -1.837 local terms energy: -233.638635 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -691.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.846415 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.620 local terms energy: -219.357453 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -684.009815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.009815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.009815 (E_RNA) where: Base-Base interactions energy: -478.647 where: short stacking energy: -193.705 Base-Backbone interact. energy: -1.612 local terms energy: -203.751089 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -53.915 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -628.840770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.840770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.840770 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.292 local terms energy: -200.540641 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -603.669047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669047 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -183.536 Base-Backbone interact. energy: 1.554 local terms energy: -183.898793 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -583.899108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899108 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.923 local terms energy: -191.493631 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -46.520 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -514.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645931 (E_RNA) where: Base-Base interactions energy: -335.054 where: short stacking energy: -160.995 Base-Backbone interact. energy: -1.155 local terms energy: -178.436545 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -24.617 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -386.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.369997 (E_RNA) where: Base-Base interactions energy: -215.027 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.794 local terms energy: -170.549555 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -316.526542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.526542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.526542 (E_RNA) where: Base-Base interactions energy: -167.761 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.558 local terms energy: -148.207460 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -173.167263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.167263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.167263 (E_RNA) where: Base-Base interactions energy: -59.205 where: short stacking energy: -42.370 Base-Backbone interact. energy: 0.970 local terms energy: -114.932603 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: 4.183 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -703.877414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.877414 (E_RNA) where: Base-Base interactions energy: -469.046 where: short stacking energy: -222.343 Base-Backbone interact. energy: -1.319 local terms energy: -233.512384 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -694.038125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.038125 (E_RNA) where: Base-Base interactions energy: -483.045 where: short stacking energy: -187.910 Base-Backbone interact. energy: -0.518 local terms energy: -210.475444 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -53.470 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -682.570218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.570218 (E_RNA) where: Base-Base interactions energy: -484.576 where: short stacking energy: -195.087 Base-Backbone interact. energy: 1.726 local terms energy: -199.719984 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -50.292 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -614.576911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.576911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576911 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -179.434 Base-Backbone interact. energy: -1.120 local terms energy: -191.507989 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -52.183 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -601.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561086 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -179.797 Base-Backbone interact. energy: 2.396 local terms energy: -192.994997 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -592.797518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797518 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -168.846 Base-Backbone interact. energy: 0.906 local terms energy: -190.213358 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -534.846258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846258 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -153.129 Base-Backbone interact. energy: 0.555 local terms energy: -175.796310 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -382.193210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.193210 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.642 local terms energy: -158.576696 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -307.832722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.832722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.832722 (E_RNA) where: Base-Base interactions energy: -175.035 where: short stacking energy: -90.517 Base-Backbone interact. energy: -1.404 local terms energy: -131.393358 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -182.792005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.792005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.792005 (E_RNA) where: Base-Base interactions energy: -65.949 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.636 local terms energy: -116.206313 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -705.381863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.381863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.381863 (E_RNA) where: Base-Base interactions energy: -473.553 where: short stacking energy: -216.392 Base-Backbone interact. energy: -1.425 local terms energy: -230.404142 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -69.953 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: 136 Temperature: 0.950000 Total energy: -691.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.852368 (E_RNA) where: Base-Base interactions energy: -488.394 where: short stacking energy: -202.309 Base-Backbone interact. energy: -0.868 local terms energy: -202.589774 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.325 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -681.550737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.550737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.550737 (E_RNA) where: Base-Base interactions energy: -477.024 where: short stacking energy: -200.227 Base-Backbone interact. energy: 9.373 local terms energy: -213.900086 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -58.155 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -627.741880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.741880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.741880 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.519 local terms energy: -191.281722 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.761 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -601.723110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723110 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.110 local terms energy: -192.321478 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -565.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819000 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -173.555 Base-Backbone interact. energy: 0.623 local terms energy: -193.956325 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.922 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -564.947267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947267 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.771 local terms energy: -201.635533 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -420.315857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.315857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.315857 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -117.803 Base-Backbone interact. energy: -1.363 local terms energy: -166.389000 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -310.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.009820 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.247 local terms energy: -133.588435 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -201.482355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.482355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.482355 (E_RNA) where: Base-Base interactions energy: -80.546 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.750 local terms energy: -120.186933 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -703.388456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.388456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.388456 (E_RNA) where: Base-Base interactions energy: -471.074 where: short stacking energy: -215.580 Base-Backbone interact. energy: -0.817 local terms energy: -231.496694 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -73.684 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: 137 Temperature: 0.950000 Total energy: -689.556226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.556226 (E_RNA) where: Base-Base interactions energy: -483.082 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.223 local terms energy: -206.251456 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -681.771387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.771387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.771387 (E_RNA) where: Base-Base interactions energy: -467.670 where: short stacking energy: -208.819 Base-Backbone interact. energy: 0.863 local terms energy: -214.965021 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -57.738 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -612.892215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.892215 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.879 local terms energy: -194.373676 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -30.532 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -597.840855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840855 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -165.992 Base-Backbone interact. energy: -1.451 local terms energy: -188.382766 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -574.166727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166727 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -174.542 Base-Backbone interact. energy: -1.942 local terms energy: -199.471403 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -53.377 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -538.288032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288032 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.030 local terms energy: -180.089856 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -402.565771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.565771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.565771 (E_RNA) where: Base-Base interactions energy: -240.024 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.870 local terms energy: -161.672046 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -286.407766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.407766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.407766 (E_RNA) where: Base-Base interactions energy: -145.057 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.241 local terms energy: -141.110118 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -183.225008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.225008 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -59.456 Base-Backbone interact. energy: 0.930 local terms energy: -120.597435 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: 5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -689.502124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.502124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.502124 (E_RNA) where: Base-Base interactions energy: -479.294 where: short stacking energy: -199.444 Base-Backbone interact. energy: -0.436 local terms energy: -209.772449 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -698.524294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.524294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.524294 (E_RNA) where: Base-Base interactions energy: -461.934 where: short stacking energy: -222.150 Base-Backbone interact. energy: -0.415 local terms energy: -236.175107 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -669.115096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.115096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.115096 (E_RNA) where: Base-Base interactions energy: -461.115 where: short stacking energy: -195.321 Base-Backbone interact. energy: -1.551 local terms energy: -206.449006 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -628.936601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.936601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.936601 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.669 local terms energy: -197.817501 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -46.323 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -590.190350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.190350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190350 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.400 local terms energy: -180.001711 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -541.502192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502192 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -172.724 Base-Backbone interact. energy: 0.005 local terms energy: -178.942074 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -454.890716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.890716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.890716 (E_RNA) where: Base-Base interactions energy: -294.950 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.223 local terms energy: -159.717112 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -386.857760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.857760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857760 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -120.662 Base-Backbone interact. energy: -1.033 local terms energy: -149.794920 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.339 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -310.077085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.077085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.077085 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.677 local terms energy: -136.773909 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -189.435962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.435962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.435962 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.303 local terms energy: -117.357353 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -700.732005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.732005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.732005 (E_RNA) where: Base-Base interactions energy: -487.060 where: short stacking energy: -206.498 Base-Backbone interact. energy: -0.442 local terms energy: -213.230329 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -685.592502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.592502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.592502 (E_RNA) where: Base-Base interactions energy: -455.296 where: short stacking energy: -219.060 Base-Backbone interact. energy: -0.079 local terms energy: -230.217250 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -678.183574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183574 (E_RNA) where: Base-Base interactions energy: -467.135 where: short stacking energy: -195.653 Base-Backbone interact. energy: -1.527 local terms energy: -209.521750 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -682.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857546 (E_RNA) where: Base-Base interactions energy: -473.738 where: short stacking energy: -198.472 Base-Backbone interact. energy: -1.063 local terms energy: -208.056556 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -599.614220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614220 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -182.423 Base-Backbone interact. energy: -1.370 local terms energy: -186.569848 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -466.798733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.798733 (E_RNA) where: Base-Base interactions energy: -295.113 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.268 local terms energy: -171.417700 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.718340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.718340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718340 (E_RNA) where: Base-Base interactions energy: -328.422 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.601 local terms energy: -182.695455 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -40.137 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -340.768678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768678 (E_RNA) where: Base-Base interactions energy: -190.979 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.878 local terms energy: -148.911479 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -370.051876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051876 (E_RNA) where: Base-Base interactions energy: -226.453 where: short stacking energy: -107.466 Base-Backbone interact. energy: -1.543 local terms energy: -142.055261 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -223.424958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.424958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424958 (E_RNA) where: Base-Base interactions energy: -88.819 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.186 local terms energy: -134.419632 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -11.107 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: 140 Temperature: 0.900000 Total energy: -698.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.908442 (E_RNA) where: Base-Base interactions energy: -467.780 where: short stacking energy: -213.054 Base-Backbone interact. energy: -0.063 local terms energy: -231.065275 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -695.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.419686 (E_RNA) where: Base-Base interactions energy: -462.612 where: short stacking energy: -201.993 Base-Backbone interact. energy: -1.111 local terms energy: -231.695899 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -697.296485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.296485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.296485 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.754 local terms energy: -211.312460 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -61.271 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -650.649310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.649310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.649310 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -168.593 Base-Backbone interact. energy: 0.776 local terms energy: -204.093242 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -619.219574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.219574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.219574 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -186.061 Base-Backbone interact. energy: -1.128 local terms energy: -201.363681 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -454.646045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.646045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.646045 (E_RNA) where: Base-Base interactions energy: -280.223 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.739 local terms energy: -173.683825 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -511.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758393 (E_RNA) where: Base-Base interactions energy: -344.691 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.886 local terms energy: -166.182028 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -351.388548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.388548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.388548 (E_RNA) where: Base-Base interactions energy: -217.570 where: short stacking energy: -119.019 Base-Backbone interact. energy: 4.096 local terms energy: -137.915108 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -345.732442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.732442 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.089 local terms energy: -133.017324 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -173.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.717601 (E_RNA) where: Base-Base interactions energy: -67.002 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.206 local terms energy: -106.509514 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 11.469 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -711.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.526293 (E_RNA) where: Base-Base interactions energy: -473.300 where: short stacking energy: -229.771 Base-Backbone interact. energy: -0.751 local terms energy: -237.475457 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -67.644 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -701.234381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.234381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.234381 (E_RNA) where: Base-Base interactions energy: -484.109 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.165 local terms energy: -216.960835 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -57.923 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -674.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.260206 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -200.720 Base-Backbone interact. energy: -1.163 local terms energy: -219.391046 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -59.035 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -632.199212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.199212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.199212 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.096 local terms energy: -202.303836 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -595.409500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409500 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.687 local terms energy: -173.044123 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -36.653 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -524.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314827 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.980 local terms energy: -169.574941 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -36.072 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -445.053481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.053481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.053481 (E_RNA) where: Base-Base interactions energy: -278.881 where: short stacking energy: -129.600 Base-Backbone interact. energy: 1.421 local terms energy: -167.593161 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -28.957 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -355.531135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.531135 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -95.405 Base-Backbone interact. energy: -1.913 local terms energy: -146.395119 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -294.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.245384 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.437 local terms energy: -142.511928 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -173.448852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.448852 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.897 local terms energy: -110.824617 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -713.422548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.422548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.422548 (E_RNA) where: Base-Base interactions energy: -495.955 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.783 local terms energy: -216.684880 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -27.400 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -710.946104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.946104 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -220.834 Base-Backbone interact. energy: -0.953 local terms energy: -237.675129 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -74.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -635.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.750131 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -186.561 Base-Backbone interact. energy: -0.647 local terms energy: -194.615348 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -649.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.294072 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -193.323 Base-Backbone interact. energy: -0.188 local terms energy: -209.291100 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -59.160 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -622.509290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.509290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.509290 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -186.621 Base-Backbone interact. energy: -0.302 local terms energy: -196.099611 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -514.554512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554512 (E_RNA) where: Base-Base interactions energy: -350.789 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.417 local terms energy: -163.347958 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -33.625 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -449.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735188 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.586 local terms energy: -175.376158 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -35.639 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -345.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.971147 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.537 local terms energy: -139.364641 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -298.073085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073085 (E_RNA) where: Base-Base interactions energy: -137.273 where: short stacking energy: -71.948 Base-Backbone interact. energy: 2.931 local terms energy: -163.731640 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -8.412 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -172.449496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.449496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.449496 (E_RNA) where: Base-Base interactions energy: -65.894 where: short stacking energy: -47.787 Base-Backbone interact. energy: 1.823 local terms energy: -108.378573 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.767 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -717.570641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.570641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.570641 (E_RNA) where: Base-Base interactions energy: -493.027 where: short stacking energy: -196.219 Base-Backbone interact. energy: 1.624 local terms energy: -226.167466 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -60.966 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -708.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.682117 (E_RNA) where: Base-Base interactions energy: -472.228 where: short stacking energy: -219.189 Base-Backbone interact. energy: -1.075 local terms energy: -235.379261 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -71.553 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -650.615032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.615032 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -196.648 Base-Backbone interact. energy: 0.027 local terms energy: -208.844838 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -630.936822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.936822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.936822 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -169.956 Base-Backbone interact. energy: -1.548 local terms energy: -208.221290 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -610.151273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.151273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151273 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -187.701 Base-Backbone interact. energy: -0.987 local terms energy: -186.843969 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -506.795147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.795147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795147 (E_RNA) where: Base-Base interactions energy: -326.045 where: short stacking energy: -134.066 Base-Backbone interact. energy: -1.338 local terms energy: -179.412295 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -35.807 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: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -449.936968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.936968 (E_RNA) where: Base-Base interactions energy: -262.033 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.365 local terms energy: -187.538758 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -34.054 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: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -300.060152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.060152 (E_RNA) where: Base-Base interactions energy: -154.087 where: short stacking energy: -87.197 Base-Backbone interact. energy: -1.222 local terms energy: -144.750703 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -11.114 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -271.806187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.806187 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.862 local terms energy: -122.068187 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -176.489268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.489268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.489268 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -61.302 Base-Backbone interact. energy: 0.218 local terms energy: -103.792291 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: 2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -721.885915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.885915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.885915 (E_RNA) where: Base-Base interactions energy: -504.539 where: short stacking energy: -207.115 Base-Backbone interact. energy: -0.521 local terms energy: -216.825719 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -693.981337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.981337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.981337 (E_RNA) where: Base-Base interactions energy: -463.018 where: short stacking energy: -216.861 Base-Backbone interact. energy: -0.715 local terms energy: -230.248070 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -657.186755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.186755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.186755 (E_RNA) where: Base-Base interactions energy: -458.484 where: short stacking energy: -189.923 Base-Backbone interact. energy: 2.247 local terms energy: -200.950331 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -652.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.994476 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -186.705 Base-Backbone interact. energy: -0.479 local terms energy: -223.237819 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -598.228878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228878 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -168.641 Base-Backbone interact. energy: -1.512 local terms energy: -192.368839 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -482.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.247800 (E_RNA) where: Base-Base interactions energy: -302.825 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.527 local terms energy: -178.895874 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -455.495136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495136 (E_RNA) where: Base-Base interactions energy: -286.742 where: short stacking energy: -149.068 Base-Backbone interact. energy: 0.202 local terms energy: -168.954228 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -335.189926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.189926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.189926 (E_RNA) where: Base-Base interactions energy: -187.549 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.045 local terms energy: -147.595480 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -13.640 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -299.766989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.766989 (E_RNA) where: Base-Base interactions energy: -164.997 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.200 local terms energy: -134.569816 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -188.713279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.713279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.713279 (E_RNA) where: Base-Base interactions energy: -77.284 where: short stacking energy: -49.801 Base-Backbone interact. energy: -1.187 local terms energy: -110.242295 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -16.717 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -724.800441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.800441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.800441 (E_RNA) where: Base-Base interactions energy: -514.170 where: short stacking energy: -215.260 Base-Backbone interact. energy: -0.566 local terms energy: -210.064662 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -29.954 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -692.968774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.968774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.968774 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -210.612 Base-Backbone interact. energy: -1.141 local terms energy: -239.934000 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -73.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -669.554006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.554006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.554006 (E_RNA) where: Base-Base interactions energy: -481.514 where: short stacking energy: -202.939 Base-Backbone interact. energy: -1.327 local terms energy: -186.713382 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -30.373 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -633.687466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.687466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.687466 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -189.494 Base-Backbone interact. energy: 1.533 local terms energy: -199.328070 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -52.490 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -615.118731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118731 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -187.588 Base-Backbone interact. energy: -0.830 local terms energy: -211.795495 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -504.164519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164519 (E_RNA) where: Base-Base interactions energy: -329.826 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.336 local terms energy: -174.002538 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -442.437977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.437977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.437977 (E_RNA) where: Base-Base interactions energy: -264.882 where: short stacking energy: -141.974 Base-Backbone interact. energy: -1.810 local terms energy: -175.745617 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -319.725954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.725954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.725954 (E_RNA) where: Base-Base interactions energy: -173.760 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.806 local terms energy: -145.160095 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -20.664 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -280.922869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.922869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.922869 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.138 local terms energy: -134.573218 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -181.971329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.971329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.971329 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -54.758 Base-Backbone interact. energy: 0.224 local terms energy: -111.020557 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -723.908874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.908874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.908874 (E_RNA) where: Base-Base interactions energy: -495.786 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.380 local terms energy: -227.742254 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -694.224331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.224331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.224331 (E_RNA) where: Base-Base interactions energy: -462.913 where: short stacking energy: -218.075 Base-Backbone interact. energy: 0.537 local terms energy: -231.847852 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -669.847227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.847227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.847227 (E_RNA) where: Base-Base interactions energy: -455.662 where: short stacking energy: -197.325 Base-Backbone interact. energy: 0.663 local terms energy: -214.847790 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -52.345 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -619.689972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.689972 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.381 local terms energy: -183.687838 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -614.106881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.106881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.106881 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -189.487 Base-Backbone interact. energy: -0.794 local terms energy: -196.184945 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -512.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.026345 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.428 local terms energy: -182.070485 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -400.109850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109850 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -113.763 Base-Backbone interact. energy: 0.023 local terms energy: -157.745702 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -313.539714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.539714 (E_RNA) where: Base-Base interactions energy: -178.389 where: short stacking energy: -96.357 Base-Backbone interact. energy: -1.212 local terms energy: -133.938840 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -293.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545733 (E_RNA) where: Base-Base interactions energy: -165.514 where: short stacking energy: -94.698 Base-Backbone interact. energy: 0.985 local terms energy: -129.016192 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -179.719364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.719364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.719364 (E_RNA) where: Base-Base interactions energy: -57.021 where: short stacking energy: -31.551 Base-Backbone interact. energy: -0.612 local terms energy: -122.086918 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -729.208003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.208003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.208003 (E_RNA) where: Base-Base interactions energy: -515.466 where: short stacking energy: -206.118 Base-Backbone interact. energy: -0.659 local terms energy: -213.082534 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -694.052780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.052780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.052780 (E_RNA) where: Base-Base interactions energy: -473.970 where: short stacking energy: -226.875 Base-Backbone interact. energy: -1.412 local terms energy: -218.670314 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -649.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.949835 (E_RNA) where: Base-Base interactions energy: -446.356 where: short stacking energy: -189.340 Base-Backbone interact. energy: -1.040 local terms energy: -202.554038 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -23.815 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -636.727806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.727806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.727806 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -185.556 Base-Backbone interact. energy: -0.632 local terms energy: -199.635566 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -565.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321049 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -178.310 Base-Backbone interact. energy: 1.340 local terms energy: -173.174468 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -511.266761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266761 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.754 local terms energy: -175.263880 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -23.797 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -403.242148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.242148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242148 (E_RNA) where: Base-Base interactions energy: -234.884 where: short stacking energy: -118.751 Base-Backbone interact. energy: 0.778 local terms energy: -169.136725 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -29.539 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -290.359822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.359822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359822 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.442 local terms energy: -133.711845 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -298.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.348989 (E_RNA) where: Base-Base interactions energy: -177.308 where: short stacking energy: -77.425 Base-Backbone interact. energy: -1.264 local terms energy: -119.776744 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -180.387794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.387794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.387794 (E_RNA) where: Base-Base interactions energy: -63.974 where: short stacking energy: -51.357 Base-Backbone interact. energy: -0.610 local terms energy: -115.803303 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -710.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.249896 (E_RNA) where: Base-Base interactions energy: -476.651 where: short stacking energy: -224.263 Base-Backbone interact. energy: -0.204 local terms energy: -233.395595 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -700.974383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.974383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.974383 (E_RNA) where: Base-Base interactions energy: -489.744 where: short stacking energy: -192.914 Base-Backbone interact. energy: -0.192 local terms energy: -211.038713 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -58.319 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -642.973093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.973093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.973093 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.171 local terms energy: -204.968344 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -54.102 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -658.273442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.273442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273442 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -203.661 Base-Backbone interact. energy: 1.867 local terms energy: -197.303263 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -589.178545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178545 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.121 local terms energy: -181.958440 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -40.695 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -534.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801853 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.341 local terms energy: -191.643829 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -400.331589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.331589 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -126.132 Base-Backbone interact. energy: 4.140 local terms energy: -168.059938 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -29.379 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -325.999965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.999965 (E_RNA) where: Base-Base interactions energy: -178.700 where: short stacking energy: -93.750 Base-Backbone interact. energy: 3.633 local terms energy: -150.933066 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -18.941 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -285.114805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.114805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114805 (E_RNA) where: Base-Base interactions energy: -149.743 where: short stacking energy: -81.250 Base-Backbone interact. energy: -1.510 local terms energy: -133.860865 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -188.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.569862 (E_RNA) where: Base-Base interactions energy: -64.476 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.282 local terms energy: -123.811457 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: 0.450 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: 149 Temperature: 0.900000 Total energy: -716.598082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.598082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.598082 (E_RNA) where: Base-Base interactions energy: -487.354 where: short stacking energy: -222.164 Base-Backbone interact. energy: -1.424 local terms energy: -227.820127 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -64.502 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -703.949099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.949099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.949099 (E_RNA) where: Base-Base interactions energy: -498.825 where: short stacking energy: -203.708 Base-Backbone interact. energy: 2.284 local terms energy: -207.408620 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -651.324564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.324564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.324564 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -191.811 Base-Backbone interact. energy: -0.440 local terms energy: -203.021466 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -52.210 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -641.144251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.144251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.144251 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -181.978 Base-Backbone interact. energy: -0.136 local terms energy: -200.932834 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -602.731018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731018 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.830 local terms energy: -181.179757 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -40.357 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -512.871643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871643 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.049 local terms energy: -175.380418 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -39.664 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -358.647887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.647887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.647887 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.010 local terms energy: -141.853100 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -11.381 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -284.504599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.504599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504599 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -88.295 Base-Backbone interact. energy: -0.989 local terms energy: -135.892816 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -286.509487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.509487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.509487 (E_RNA) where: Base-Base interactions energy: -175.783 where: short stacking energy: -80.533 Base-Backbone interact. energy: 1.952 local terms energy: -112.678169 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: 0.493 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: 149 Temperature: 1.350000 Total energy: -185.223450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223450 (E_RNA) where: Base-Base interactions energy: -69.763 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.515 local terms energy: -114.944616 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -719.528556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.528556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.528556 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -201.684 Base-Backbone interact. energy: 4.174 local terms energy: -214.629486 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -61.567 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: 150 Temperature: 0.950000 Total energy: -698.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.461765 (E_RNA) where: Base-Base interactions energy: -471.899 where: short stacking energy: -216.039 Base-Backbone interact. energy: -1.154 local terms energy: -225.408606 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -655.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.142513 (E_RNA) where: Base-Base interactions energy: -454.779 where: short stacking energy: -194.247 Base-Backbone interact. energy: -1.040 local terms energy: -199.324077 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -624.144791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.144791 (E_RNA) where: Base-Base interactions energy: -453.028 where: short stacking energy: -191.028 Base-Backbone interact. energy: -0.567 local terms energy: -170.549510 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -43.549 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -535.759100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.759100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759100 (E_RNA) where: Base-Base interactions energy: -353.530 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.313 local terms energy: -181.916352 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -578.919155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919155 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -170.846 Base-Backbone interact. energy: 0.053 local terms energy: -167.881776 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -380.085272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.085272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.085272 (E_RNA) where: Base-Base interactions energy: -233.162 where: short stacking energy: -108.959 Base-Backbone interact. energy: 0.939 local terms energy: -147.861662 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -21.111 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -293.947105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.947105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.947105 (E_RNA) where: Base-Base interactions energy: -140.078 where: short stacking energy: -73.285 Base-Backbone interact. energy: -1.048 local terms energy: -152.820633 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -19.954 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -297.497583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.497583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.497583 (E_RNA) where: Base-Base interactions energy: -163.434 where: short stacking energy: -96.445 Base-Backbone interact. energy: -1.395 local terms energy: -132.668865 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -15.359 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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -194.814294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.814294 (E_RNA) where: Base-Base interactions energy: -88.899 where: short stacking energy: -74.191 Base-Backbone interact. energy: 2.099 local terms energy: -108.014970 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -8.239 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -721.290378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.290378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.290378 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.654 local terms energy: -224.132958 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -60.652 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -653.633975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.633975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.633975 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -186.764 Base-Backbone interact. energy: 0.559 local terms energy: -206.972967 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -675.896755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.896755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.896755 (E_RNA) where: Base-Base interactions energy: -463.159 where: short stacking energy: -221.255 Base-Backbone interact. energy: -0.081 local terms energy: -212.656094 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -605.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986089 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -176.951 Base-Backbone interact. energy: 1.256 local terms energy: -193.483717 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -537.839906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839906 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -155.481 Base-Backbone interact. energy: 0.018 local terms energy: -190.433807 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.940 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: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -585.804481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804481 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.692 local terms energy: -187.487387 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -401.110190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.110190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.110190 (E_RNA) where: Base-Base interactions energy: -242.781 where: short stacking energy: -112.063 Base-Backbone interact. energy: -1.130 local terms energy: -157.198878 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -24.944 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -291.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.701649 (E_RNA) where: Base-Base interactions energy: -156.560 where: short stacking energy: -83.115 Base-Backbone interact. energy: -1.294 local terms energy: -133.847180 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.681 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -261.663786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.663786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.663786 (E_RNA) where: Base-Base interactions energy: -141.216 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.296 local terms energy: -120.151488 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -21.987 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -195.676431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.676431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.676431 (E_RNA) where: Base-Base interactions energy: -82.270 where: short stacking energy: -66.873 Base-Backbone interact. energy: -0.194 local terms energy: -113.212549 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -717.135893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.135893 (E_RNA) where: Base-Base interactions energy: -497.526 where: short stacking energy: -199.559 Base-Backbone interact. energy: -0.141 local terms energy: -219.469118 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -663.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.355428 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.655 local terms energy: -204.373283 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -678.318633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.318633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.318633 (E_RNA) where: Base-Base interactions energy: -460.167 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.726 local terms energy: -217.425056 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -68.700 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: 152 Temperature: 1.050000 Total energy: -641.032585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.032585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.032585 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -178.885 Base-Backbone interact. energy: -1.367 local terms energy: -199.703043 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -33.848 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -599.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364205 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -169.832 Base-Backbone interact. energy: -1.298 local terms energy: -185.207470 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -521.641141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.641141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.641141 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.336 local terms energy: -196.087014 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -373.576500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.576500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.576500 (E_RNA) where: Base-Base interactions energy: -215.866 where: short stacking energy: -115.578 Base-Backbone interact. energy: 0.043 local terms energy: -157.753209 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -303.159415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159415 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.417 local terms energy: -155.463646 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.602 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -300.916792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.916792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.916792 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.411 local terms energy: -132.861316 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -175.414281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.414281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.414281 (E_RNA) where: Base-Base interactions energy: -49.802 where: short stacking energy: -44.807 Base-Backbone interact. energy: -1.095 local terms energy: -124.517072 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -744.303971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.303971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.303971 (E_RNA) where: Base-Base interactions energy: -517.548 where: short stacking energy: -202.045 Base-Backbone interact. energy: -0.952 local terms energy: -225.803280 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -685.708801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708801 (E_RNA) where: Base-Base interactions energy: -462.266 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.336 local terms energy: -223.106781 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -66.689 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -662.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.264172 (E_RNA) where: Base-Base interactions energy: -454.261 where: short stacking energy: -186.454 Base-Backbone interact. energy: -0.197 local terms energy: -207.806034 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -53.848 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: 153 Temperature: 1.050000 Total energy: -627.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.454861 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.560 local terms energy: -189.473252 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -617.617671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.617671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.617671 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -173.757 Base-Backbone interact. energy: -1.370 local terms energy: -176.362772 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -44.624 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -544.494605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494605 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.500 local terms energy: -191.271893 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -383.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119182 (E_RNA) where: Base-Base interactions energy: -233.413 where: short stacking energy: -141.997 Base-Backbone interact. energy: 1.982 local terms energy: -151.687854 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -31.347 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -306.862145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.862145 (E_RNA) where: Base-Base interactions energy: -163.275 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.878 local terms energy: -142.709298 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -272.466205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466205 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.858 local terms energy: -131.589731 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -176.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.577139 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -72.241 Base-Backbone interact. energy: 0.123 local terms energy: -105.059066 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -728.141853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.141853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.141853 (E_RNA) where: Base-Base interactions energy: -501.551 where: short stacking energy: -198.620 Base-Backbone interact. energy: -0.686 local terms energy: -225.905007 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -57.819 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: 154 Temperature: 0.950000 Total energy: -721.644629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.644629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.644629 (E_RNA) where: Base-Base interactions energy: -479.092 where: short stacking energy: -229.956 Base-Backbone interact. energy: -0.201 local terms energy: -242.351360 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -75.076 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -662.463110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.463110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.463110 (E_RNA) where: Base-Base interactions energy: -451.248 where: short stacking energy: -186.549 Base-Backbone interact. energy: -0.830 local terms energy: -210.385058 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -48.739 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -614.212509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212509 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.976 local terms energy: -192.868093 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -625.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.067195 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -174.021 Base-Backbone interact. energy: -1.149 local terms energy: -181.984711 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -527.068466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.068466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.068466 (E_RNA) where: Base-Base interactions energy: -355.740 where: short stacking energy: -151.064 Base-Backbone interact. energy: -1.241 local terms energy: -170.086682 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -420.227493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.227493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.227493 (E_RNA) where: Base-Base interactions energy: -253.281 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.737 local terms energy: -166.210035 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -321.385991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.385991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.385991 (E_RNA) where: Base-Base interactions energy: -165.393 where: short stacking energy: -86.574 Base-Backbone interact. energy: -2.765 local terms energy: -153.228395 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -303.642114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.642114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.642114 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -63.127 Base-Backbone interact. energy: -1.217 local terms energy: -150.934703 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -6.904 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -189.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.296170 (E_RNA) where: Base-Base interactions energy: -69.525 where: short stacking energy: -64.440 Base-Backbone interact. energy: 2.988 local terms energy: -122.759616 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -727.655460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.655460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.655460 (E_RNA) where: Base-Base interactions energy: -505.693 where: short stacking energy: -199.707 Base-Backbone interact. energy: -0.163 local terms energy: -221.799617 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -57.744 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -703.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.675145 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -219.901 Base-Backbone interact. energy: -0.012 local terms energy: -231.549879 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -676.280452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.280452 (E_RNA) where: Base-Base interactions energy: -471.163 where: short stacking energy: -191.812 Base-Backbone interact. energy: 0.397 local terms energy: -205.514404 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -630.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.045880 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -181.855 Base-Backbone interact. energy: -0.397 local terms energy: -181.202320 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -623.372992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.372992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.372992 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -191.898 Base-Backbone interact. energy: 2.725 local terms energy: -192.281983 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -526.119392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.119392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119392 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -157.821 Base-Backbone interact. energy: 0.440 local terms energy: -167.335256 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -429.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.867674 (E_RNA) where: Base-Base interactions energy: -255.933 where: short stacking energy: -121.801 Base-Backbone interact. energy: 0.016 local terms energy: -173.950562 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -315.638532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.638532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638532 (E_RNA) where: Base-Base interactions energy: -160.195 where: short stacking energy: -80.740 Base-Backbone interact. energy: -2.309 local terms energy: -153.134457 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -293.483901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.483901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.483901 (E_RNA) where: Base-Base interactions energy: -156.187 where: short stacking energy: -76.747 Base-Backbone interact. energy: -1.720 local terms energy: -135.577226 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -187.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.994295 (E_RNA) where: Base-Base interactions energy: -81.995 where: short stacking energy: -64.102 Base-Backbone interact. energy: 0.865 local terms energy: -106.864913 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -2.270 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: 156 Temperature: 0.900000 Total energy: -718.229781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.229781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.229781 (E_RNA) where: Base-Base interactions energy: -472.351 where: short stacking energy: -230.164 Base-Backbone interact. energy: -1.543 local terms energy: -244.334964 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -707.305852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.305852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.305852 (E_RNA) where: Base-Base interactions energy: -500.581 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.555 local terms energy: -206.170048 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -59.080 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -661.442523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.442523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.442523 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -188.767 Base-Backbone interact. energy: 0.432 local terms energy: -211.672270 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -28.777 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: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -637.549607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.549607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.549607 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -178.555 Base-Backbone interact. energy: -0.984 local terms energy: -213.099095 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -54.544 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: 156 Temperature: 1.100000 Total energy: -610.548233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548233 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -182.606 Base-Backbone interact. energy: -0.310 local terms energy: -191.969051 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -507.684739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.684739 (E_RNA) where: Base-Base interactions energy: -333.620 where: short stacking energy: -141.819 Base-Backbone interact. energy: -0.517 local terms energy: -173.548045 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -418.254869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254869 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.450 local terms energy: -160.909484 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -27.710 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -318.614760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.614760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.614760 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -74.665 Base-Backbone interact. energy: 2.610 local terms energy: -127.408000 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -0.835 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -192.311879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.311879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.311879 (E_RNA) where: Base-Base interactions energy: -79.184 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.798 local terms energy: -112.329484 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -295.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.541184 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -78.074 Base-Backbone interact. energy: -1.851 local terms energy: -134.514816 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -712.313779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.313779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.313779 (E_RNA) where: Base-Base interactions energy: -483.818 where: short stacking energy: -229.312 Base-Backbone interact. energy: 1.277 local terms energy: -229.772595 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -719.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.430962 (E_RNA) where: Base-Base interactions energy: -508.754 where: short stacking energy: -211.205 Base-Backbone interact. energy: -0.085 local terms energy: -210.591879 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -649.896684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.896684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.896684 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.465 local terms energy: -203.112709 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -647.332624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.332624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.332624 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -186.021 Base-Backbone interact. energy: -0.360 local terms energy: -192.356446 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -625.186175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.186175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.186175 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -185.417 Base-Backbone interact. energy: 0.055 local terms energy: -197.263502 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -473.692630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692630 (E_RNA) where: Base-Base interactions energy: -283.950 where: short stacking energy: -144.666 Base-Backbone interact. energy: -1.617 local terms energy: -188.126268 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -34.243 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -514.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597232 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -145.644 Base-Backbone interact. energy: 0.179 local terms energy: -174.251949 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -211.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.219882 (E_RNA) where: Base-Base interactions energy: -87.452 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.219 local terms energy: -123.547914 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -326.520090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.520090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.520090 (E_RNA) where: Base-Base interactions energy: -195.220 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.770 local terms energy: -130.530282 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -10.784 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -270.673911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.673911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.673911 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -68.647 Base-Backbone interact. energy: -1.815 local terms energy: -118.776688 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -719.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.325765 (E_RNA) where: Base-Base interactions energy: -493.358 where: short stacking energy: -207.946 Base-Backbone interact. energy: -1.061 local terms energy: -224.906240 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -29.388 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -690.793786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.793786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.793786 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -211.141 Base-Backbone interact. energy: -0.995 local terms energy: -236.448996 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -72.192 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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -638.715537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.715537 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -182.131 Base-Backbone interact. energy: 1.218 local terms energy: -199.463997 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -48.255 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -618.101230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.101230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.101230 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -183.131 Base-Backbone interact. energy: -1.049 local terms energy: -185.256612 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -627.110275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.110275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.110275 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -187.050 Base-Backbone interact. energy: -1.012 local terms energy: -202.513405 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -462.685541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685541 (E_RNA) where: Base-Base interactions energy: -282.332 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.176 local terms energy: -180.177382 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -517.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.368505 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.099 local terms energy: -175.962775 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -231.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987370 (E_RNA) where: Base-Base interactions energy: -92.247 where: short stacking energy: -76.150 Base-Backbone interact. energy: 0.023 local terms energy: -139.763429 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -287.410900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410900 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.588 local terms energy: -132.971382 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -293.031157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.031157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031157 (E_RNA) where: Base-Base interactions energy: -169.228 where: short stacking energy: -93.296 Base-Backbone interact. energy: 0.377 local terms energy: -124.180799 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -718.670190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.670190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.670190 (E_RNA) where: Base-Base interactions energy: -503.536 where: short stacking energy: -200.078 Base-Backbone interact. energy: -0.260 local terms energy: -214.874013 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -58.730 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -694.600915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.600915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.600915 (E_RNA) where: Base-Base interactions energy: -466.346 where: short stacking energy: -212.768 Base-Backbone interact. energy: -0.033 local terms energy: -228.222039 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -657.141911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.141911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.141911 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -192.135 Base-Backbone interact. energy: -1.062 local terms energy: -211.754754 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -57.021 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -622.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.440018 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -183.491 Base-Backbone interact. energy: -1.079 local terms energy: -183.515973 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -616.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.274422 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.319 local terms energy: -183.378254 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -40.022 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -528.343236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343236 (E_RNA) where: Base-Base interactions energy: -354.289 where: short stacking energy: -150.558 Base-Backbone interact. energy: 1.656 local terms energy: -175.710343 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -436.625642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.625642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625642 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -147.272 Base-Backbone interact. energy: 0.523 local terms energy: -170.092408 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -316.348944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.348944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.348944 (E_RNA) where: Base-Base interactions energy: -179.480 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.329 local terms energy: -136.539502 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -273.750429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.750429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.750429 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.732 local terms energy: -138.707314 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -283.837100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837100 (E_RNA) where: Base-Base interactions energy: -155.668 where: short stacking energy: -65.070 Base-Backbone interact. energy: -1.528 local terms energy: -126.640878 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -11.811 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -733.623002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.623002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.623002 (E_RNA) where: Base-Base interactions energy: -505.165 where: short stacking energy: -197.844 Base-Backbone interact. energy: -1.335 local terms energy: -227.122301 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -696.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.218163 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -201.714 Base-Backbone interact. energy: 0.233 local terms energy: -238.938493 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -644.226206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.226206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.226206 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.428 local terms energy: -199.456938 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -56.617 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -621.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.099258 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.193 local terms energy: -197.514422 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -50.440 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -598.106706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106706 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.402 local terms energy: -193.882797 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -535.208538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208538 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -153.604 Base-Backbone interact. energy: 1.864 local terms energy: -177.063970 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -36.551 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -430.638021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.638021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.638021 (E_RNA) where: Base-Base interactions energy: -278.461 where: short stacking energy: -131.607 Base-Backbone interact. energy: 0.107 local terms energy: -152.284244 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -355.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.290689 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -108.784 Base-Backbone interact. energy: 2.078 local terms energy: -132.142990 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -17.099 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -334.950257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950257 (E_RNA) where: Base-Base interactions energy: -196.426 where: short stacking energy: -97.748 Base-Backbone interact. energy: 0.674 local terms energy: -139.198514 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -8.568 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: 160 Temperature: 1.350000 Total energy: -273.923464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.923464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.923464 (E_RNA) where: Base-Base interactions energy: -143.143 where: short stacking energy: -77.309 Base-Backbone interact. energy: 4.400 local terms energy: -135.180394 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -717.035458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.035458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.035458 (E_RNA) where: Base-Base interactions energy: -492.188 where: short stacking energy: -200.321 Base-Backbone interact. energy: -1.983 local terms energy: -222.864187 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -712.183332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.183332 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.730 local terms energy: -248.626054 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -72.533 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -643.359641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.359641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.359641 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.795 local terms energy: -203.654826 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -605.817842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817842 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -181.123 Base-Backbone interact. energy: -0.258 local terms energy: -175.798448 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -45.448 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -600.682575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682575 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -171.934 Base-Backbone interact. energy: 2.701 local terms energy: -199.086816 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -46.720 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -539.870876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.870876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870876 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.476 local terms energy: -188.201501 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -442.019916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019916 (E_RNA) where: Base-Base interactions energy: -258.005 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.273 local terms energy: -183.741398 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -34.433 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -339.240116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.240116 (E_RNA) where: Base-Base interactions energy: -195.828 where: short stacking energy: -100.715 Base-Backbone interact. energy: 2.693 local terms energy: -146.105128 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -24.797 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -324.457145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.457145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.457145 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -84.220 Base-Backbone interact. energy: 0.549 local terms energy: -126.846585 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -4.865 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: 161 Temperature: 1.350000 Total energy: -240.390691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.390691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.390691 (E_RNA) where: Base-Base interactions energy: -107.559 where: short stacking energy: -67.538 Base-Backbone interact. energy: 4.108 local terms energy: -136.940325 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -694.329900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329900 (E_RNA) where: Base-Base interactions energy: -468.835 where: short stacking energy: -214.712 Base-Backbone interact. energy: -0.861 local terms energy: -224.634601 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -705.065623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.065623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.065623 (E_RNA) where: Base-Base interactions energy: -491.908 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.433 local terms energy: -212.724371 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -637.997876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.997876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.997876 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -191.078 Base-Backbone interact. energy: -0.732 local terms energy: -209.729247 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -632.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.822218 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -176.629 Base-Backbone interact. energy: 0.038 local terms energy: -195.339435 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -600.929551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929551 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.105 local terms energy: -186.988142 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.124 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -533.417282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417282 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -170.134 Base-Backbone interact. energy: 2.441 local terms energy: -168.277728 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -430.769702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.769702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.769702 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.432 local terms energy: -161.116716 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -387.233000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.233000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233000 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -96.632 Base-Backbone interact. energy: -1.998 local terms energy: -142.437486 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -280.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.088112 (E_RNA) where: Base-Base interactions energy: -158.139 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.543 local terms energy: -121.405166 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -194.936648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.936648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936648 (E_RNA) where: Base-Base interactions energy: -73.469 where: short stacking energy: -64.088 Base-Backbone interact. energy: 0.018 local terms energy: -121.485963 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -712.121655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.121655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.121655 (E_RNA) where: Base-Base interactions energy: -475.094 where: short stacking energy: -222.882 Base-Backbone interact. energy: -0.757 local terms energy: -236.270307 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -705.783857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.783857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.783857 (E_RNA) where: Base-Base interactions energy: -481.010 where: short stacking energy: -206.941 Base-Backbone interact. energy: -0.058 local terms energy: -224.715520 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -664.639152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.639152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.639152 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.859 local terms energy: -218.249098 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -627.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.200538 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -184.858 Base-Backbone interact. energy: -0.237 local terms energy: -192.087291 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -602.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250750 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -172.304 Base-Backbone interact. energy: -1.027 local terms energy: -180.335926 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -32.776 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -536.825652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825652 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.226 local terms energy: -187.603875 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -460.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.395743 (E_RNA) where: Base-Base interactions energy: -281.154 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.453 local terms energy: -178.788456 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -378.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.115978 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -101.797 Base-Backbone interact. energy: -1.198 local terms energy: -171.210409 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -271.178606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.178606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.178606 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.632 local terms energy: -131.696021 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -5.482 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: 163 Temperature: 1.350000 Total energy: -202.921983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921983 (E_RNA) where: Base-Base interactions energy: -83.839 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.135 local terms energy: -118.947806 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -719.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.652812 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -202.377 Base-Backbone interact. energy: -0.536 local terms energy: -220.673514 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -698.349843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.349843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.349843 (E_RNA) where: Base-Base interactions energy: -460.869 where: short stacking energy: -198.534 Base-Backbone interact. energy: 0.578 local terms energy: -238.058825 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -67.783 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -647.941966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.941966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.941966 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -199.697 Base-Backbone interact. energy: -0.363 local terms energy: -212.014365 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -33.834 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -636.811784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.811784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.811784 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -187.423 Base-Backbone interact. energy: 0.005 local terms energy: -191.162187 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.753 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -614.759579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.759579 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.577 local terms energy: -190.572829 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -533.790908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790908 (E_RNA) where: Base-Base interactions energy: -338.115 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.457 local terms energy: -195.219545 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -433.502522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.502522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502522 (E_RNA) where: Base-Base interactions energy: -275.166 where: short stacking energy: -138.648 Base-Backbone interact. energy: -0.727 local terms energy: -157.609617 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -311.804882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804882 (E_RNA) where: Base-Base interactions energy: -184.857 where: short stacking energy: -88.775 Base-Backbone interact. energy: -1.940 local terms energy: -125.007185 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -310.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.366023 (E_RNA) where: Base-Base interactions energy: -168.881 where: short stacking energy: -86.759 Base-Backbone interact. energy: 4.224 local terms energy: -145.708859 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -209.203573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.203573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.203573 (E_RNA) where: Base-Base interactions energy: -74.308 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.852 local terms energy: -134.043675 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -2.243 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -729.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.184795 (E_RNA) where: Base-Base interactions energy: -501.334 where: short stacking energy: -200.743 Base-Backbone interact. energy: -0.652 local terms energy: -227.198253 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -698.187170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.187170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.187170 (E_RNA) where: Base-Base interactions energy: -477.601 where: short stacking energy: -227.864 Base-Backbone interact. energy: 0.180 local terms energy: -220.765405 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -70.169 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -660.458946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.458946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.458946 (E_RNA) where: Base-Base interactions energy: -452.240 where: short stacking energy: -194.599 Base-Backbone interact. energy: -0.926 local terms energy: -207.293808 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -59.859 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -659.426536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.426536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.426536 (E_RNA) where: Base-Base interactions energy: -457.774 where: short stacking energy: -204.142 Base-Backbone interact. energy: -0.387 local terms energy: -201.266164 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -589.522948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522948 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.233 local terms energy: -178.239288 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.249630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.249630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249630 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.857 local terms energy: -180.629881 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -428.908335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908335 (E_RNA) where: Base-Base interactions energy: -270.383 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.428 local terms energy: -158.097063 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -319.768238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.768238 (E_RNA) where: Base-Base interactions energy: -170.038 where: short stacking energy: -92.310 Base-Backbone interact. energy: -1.216 local terms energy: -148.513809 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -299.906780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.906780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.906780 (E_RNA) where: Base-Base interactions energy: -170.610 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.561 local terms energy: -128.736010 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -24.315 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -191.146832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.146832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.146832 (E_RNA) where: Base-Base interactions energy: -74.455 where: short stacking energy: -62.212 Base-Backbone interact. energy: 0.030 local terms energy: -116.721837 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -1.107 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -715.387059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387059 (E_RNA) where: Base-Base interactions energy: -499.848 where: short stacking energy: -203.505 Base-Backbone interact. energy: -0.656 local terms energy: -214.882427 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -59.146 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -707.120442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.120442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.120442 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -227.916 Base-Backbone interact. energy: -0.084 local terms energy: -232.117752 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -658.375928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.375928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.375928 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -189.517 Base-Backbone interact. energy: -0.435 local terms energy: -209.509848 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.161 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -637.573085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.573085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573085 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -194.205 Base-Backbone interact. energy: -0.092 local terms energy: -202.890155 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -54.069 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -609.523509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523509 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -194.020 Base-Backbone interact. energy: -0.241 local terms energy: -179.563873 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.322415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322415 (E_RNA) where: Base-Base interactions energy: -342.077 where: short stacking energy: -169.043 Base-Backbone interact. energy: -1.024 local terms energy: -194.220668 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -40.769 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: 166 Temperature: 1.200000 Total energy: -422.897565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.897565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.897565 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -112.023 Base-Backbone interact. energy: -1.504 local terms energy: -159.067089 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -321.078073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.078073 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -94.700 Base-Backbone interact. energy: 1.467 local terms energy: -137.696953 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -333.917614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.917614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.917614 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -84.923 Base-Backbone interact. energy: 0.761 local terms energy: -136.826837 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -180.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.730474 (E_RNA) where: Base-Base interactions energy: -68.338 where: short stacking energy: -54.778 Base-Backbone interact. energy: 0.122 local terms energy: -112.514527 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -714.173703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.173703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.173703 (E_RNA) where: Base-Base interactions energy: -489.029 where: short stacking energy: -206.115 Base-Backbone interact. energy: 0.147 local terms energy: -225.291544 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -32.522 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -692.924540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924540 (E_RNA) where: Base-Base interactions energy: -458.897 where: short stacking energy: -214.475 Base-Backbone interact. energy: -0.619 local terms energy: -233.408498 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -649.410107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.410107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.410107 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -183.176 Base-Backbone interact. energy: -0.295 local terms energy: -209.321580 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -672.860617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.860617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.860617 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -193.609 Base-Backbone interact. energy: -0.024 local terms energy: -210.268879 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -58.357 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: 167 Temperature: 1.100000 Total energy: -589.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114269 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.412 local terms energy: -184.277481 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -503.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758861 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.592 local terms energy: -171.028807 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -41.343 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -394.558914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.558914 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.555 local terms energy: -149.856002 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -321.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.580791 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.611 local terms energy: -137.022521 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -22.904 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -332.632637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.632637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.632637 (E_RNA) where: Base-Base interactions energy: -178.517 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.193 local terms energy: -153.922864 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -194.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.034030 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.936 local terms energy: -111.274115 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -714.509964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.509964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.509964 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -204.639 Base-Backbone interact. energy: 1.801 local terms energy: -227.715529 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -712.115061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.115061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.115061 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -227.075 Base-Backbone interact. energy: 0.029 local terms energy: -237.173567 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -71.915 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: 168 Temperature: 1.000000 Total energy: -682.455356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.455356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.455356 (E_RNA) where: Base-Base interactions energy: -477.860 where: short stacking energy: -209.159 Base-Backbone interact. energy: 0.881 local terms energy: -205.476542 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -29.774 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -642.155307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.155307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.155307 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.466 local terms energy: -204.143480 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -24.462 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -598.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543132 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.522 local terms energy: -169.285626 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -503.963857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.963857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963857 (E_RNA) where: Base-Base interactions energy: -330.604 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.390 local terms energy: -173.749455 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -342.673007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673007 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -98.282 Base-Backbone interact. energy: -1.054 local terms energy: -140.778144 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -11.533 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -402.797324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.797324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.797324 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.938 local terms energy: -144.231228 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -20.162 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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -352.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.429351 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.811 local terms energy: -146.681561 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -227.729059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729059 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -55.302 Base-Backbone interact. energy: -1.106 local terms energy: -140.122072 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -728.181997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.181997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.181997 (E_RNA) where: Base-Base interactions energy: -513.471 where: short stacking energy: -205.534 Base-Backbone interact. energy: -0.371 local terms energy: -214.340579 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -55.819 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: 169 Temperature: 0.950000 Total energy: -708.103063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.103063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.103063 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -209.997 Base-Backbone interact. energy: -0.798 local terms energy: -234.798148 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -676.194509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194509 (E_RNA) where: Base-Base interactions energy: -466.583 where: short stacking energy: -190.771 Base-Backbone interact. energy: -0.099 local terms energy: -209.512589 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -619.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738648 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.229 local terms energy: -182.789883 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -587.697261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.697261 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -162.751 Base-Backbone interact. energy: 1.700 local terms energy: -191.368613 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -41.025 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -480.379243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.379243 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -130.384 Base-Backbone interact. energy: -1.124 local terms energy: -176.680627 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -359.162577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.162577 (E_RNA) where: Base-Base interactions energy: -199.242 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.161 local terms energy: -159.759655 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -367.770766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.770766 (E_RNA) where: Base-Base interactions energy: -222.031 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.346 local terms energy: -145.393557 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -21.425 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -361.288836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.288836 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.725 local terms energy: -125.635187 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -188.089275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.089275 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.542 local terms energy: -135.793943 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -718.179600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.179600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.179600 (E_RNA) where: Base-Base interactions energy: -503.281 where: short stacking energy: -207.575 Base-Backbone interact. energy: -0.633 local terms energy: -214.266265 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -690.337789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.337789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.337789 (E_RNA) where: Base-Base interactions energy: -461.089 where: short stacking energy: -221.008 Base-Backbone interact. energy: 1.571 local terms energy: -230.820464 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -34.720 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -679.595229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.595229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.595229 (E_RNA) where: Base-Base interactions energy: -467.954 where: short stacking energy: -194.562 Base-Backbone interact. energy: -0.258 local terms energy: -211.383513 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -636.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.950589 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.880 local terms energy: -194.286038 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -552.050385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050385 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -168.685 Base-Backbone interact. energy: -1.169 local terms energy: -173.803581 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -479.602606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602606 (E_RNA) where: Base-Base interactions energy: -307.389 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.984 local terms energy: -171.230123 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -371.858291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.858291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.858291 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.301 local terms energy: -143.578215 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -364.206456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.206456 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.323 local terms energy: -149.646825 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -370.553454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.553454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.553454 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.508 local terms energy: -149.160330 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -208.334974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334974 (E_RNA) where: Base-Base interactions energy: -84.582 where: short stacking energy: -54.970 Base-Backbone interact. energy: 1.200 local terms energy: -124.953374 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.171 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -713.910405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.910405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.910405 (E_RNA) where: Base-Base interactions energy: -502.515 where: short stacking energy: -198.234 Base-Backbone interact. energy: -0.363 local terms energy: -211.032445 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -669.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.946326 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -195.540 Base-Backbone interact. energy: 3.101 local terms energy: -210.455170 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -693.230572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.230572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.230572 (E_RNA) where: Base-Base interactions energy: -460.805 where: short stacking energy: -216.205 Base-Backbone interact. energy: -0.729 local terms energy: -231.696659 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -70.189 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: 171 Temperature: 1.050000 Total energy: -648.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.636842 (E_RNA) where: Base-Base interactions energy: -459.211 where: short stacking energy: -186.227 Base-Backbone interact. energy: -0.299 local terms energy: -189.127469 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -577.375807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375807 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.750 local terms energy: -182.455928 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.905 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -484.684091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684091 (E_RNA) where: Base-Base interactions energy: -327.257 where: short stacking energy: -143.611 Base-Backbone interact. energy: -2.176 local terms energy: -155.250657 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -389.013722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.013722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.013722 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.973 local terms energy: -142.097270 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -16.548 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -382.412516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412516 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -115.017 Base-Backbone interact. energy: -1.281 local terms energy: -142.103216 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -328.634263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.634263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.634263 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.474 local terms energy: -132.990912 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -11.113 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: 171 Temperature: 1.350000 Total energy: -249.759219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.759219 (E_RNA) where: Base-Base interactions energy: -109.336 where: short stacking energy: -72.836 Base-Backbone interact. energy: -0.468 local terms energy: -139.955815 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.797 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -713.103483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.103483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.103483 (E_RNA) where: Base-Base interactions energy: -492.214 where: short stacking energy: -199.480 Base-Backbone interact. energy: -2.367 local terms energy: -218.522888 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -61.567 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -670.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.372364 (E_RNA) where: Base-Base interactions energy: -466.467 where: short stacking energy: -190.109 Base-Backbone interact. energy: -0.166 local terms energy: -203.739183 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -674.162354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.162354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.162354 (E_RNA) where: Base-Base interactions energy: -451.379 where: short stacking energy: -213.230 Base-Backbone interact. energy: -1.021 local terms energy: -221.762237 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -629.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.785170 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -169.069 Base-Backbone interact. energy: -1.240 local terms energy: -191.703394 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.918 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: 172 Temperature: 1.100000 Total energy: -588.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016293 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -180.470 Base-Backbone interact. energy: -0.754 local terms energy: -180.101518 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -457.308948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.308948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308948 (E_RNA) where: Base-Base interactions energy: -303.882 where: short stacking energy: -125.818 Base-Backbone interact. energy: 2.976 local terms energy: -156.403513 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -21.987 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -393.788805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.788805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788805 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -118.782 Base-Backbone interact. energy: 0.932 local terms energy: -156.022727 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.413 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -336.607130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.607130 (E_RNA) where: Base-Base interactions energy: -197.456 where: short stacking energy: -107.606 Base-Backbone interact. energy: 4.593 local terms energy: -143.745013 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -327.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416637 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -84.081 Base-Backbone interact. energy: 2.720 local terms energy: -134.648676 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -257.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155595 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.868 local terms energy: -121.546272 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -705.252633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.252633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.252633 (E_RNA) where: Base-Base interactions energy: -493.758 where: short stacking energy: -210.068 Base-Backbone interact. energy: 0.108 local terms energy: -211.602119 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -662.545445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.545445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545445 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -187.159 Base-Backbone interact. energy: -1.595 local terms energy: -207.992939 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -691.384411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.384411 (E_RNA) where: Base-Base interactions energy: -476.851 where: short stacking energy: -224.209 Base-Backbone interact. energy: -0.610 local terms energy: -213.923940 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -71.701 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: 173 Temperature: 1.050000 Total energy: -639.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.073649 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -183.819 Base-Backbone interact. energy: 2.038 local terms energy: -195.334712 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.951 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -609.586324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.586324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586324 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -171.835 Base-Backbone interact. energy: 0.624 local terms energy: -192.850008 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -53.341 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: 173 Temperature: 1.150000 Total energy: -454.744477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.744477 (E_RNA) where: Base-Base interactions energy: -291.469 where: short stacking energy: -134.024 Base-Backbone interact. energy: 1.070 local terms energy: -164.345581 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.717 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -369.632786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.632786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.632786 (E_RNA) where: Base-Base interactions energy: -224.180 where: short stacking energy: -98.541 Base-Backbone interact. energy: 0.956 local terms energy: -146.409006 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -351.362101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.362101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.362101 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.642 local terms energy: -154.645337 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -290.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.813239 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -85.307 Base-Backbone interact. energy: 0.052 local terms energy: -135.530311 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -9.628 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: 173 Temperature: 1.350000 Total energy: -264.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.890079 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.555 local terms energy: -122.728518 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -686.485340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.485340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.485340 (E_RNA) where: Base-Base interactions energy: -474.358 where: short stacking energy: -203.104 Base-Backbone interact. energy: -0.511 local terms energy: -211.616096 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -693.404470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.404470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.404470 (E_RNA) where: Base-Base interactions energy: -473.768 where: short stacking energy: -193.252 Base-Backbone interact. energy: 0.411 local terms energy: -220.047375 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -692.537365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.537365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.537365 (E_RNA) where: Base-Base interactions energy: -466.402 where: short stacking energy: -205.834 Base-Backbone interact. energy: 0.784 local terms energy: -226.919420 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -34.595 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -634.833947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.833947 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -188.121 Base-Backbone interact. energy: 1.096 local terms energy: -199.394932 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -29.647 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225235 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -158.809 Base-Backbone interact. energy: -1.474 local terms energy: -178.404838 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -20.392 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -458.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.819685 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.572 local terms energy: -152.356957 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -424.602233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.602233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.602233 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.090 local terms energy: -163.389306 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -311.389890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.389890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.389890 (E_RNA) where: Base-Base interactions energy: -169.780 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.758 local terms energy: -140.852750 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -301.845692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.845692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.845692 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -96.765 Base-Backbone interact. energy: 1.808 local terms energy: -130.414170 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -9.971 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -268.476621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.476621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.476621 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.453 local terms energy: -120.499066 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -24.156 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -681.278058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.278058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.278058 (E_RNA) where: Base-Base interactions energy: -468.096 where: short stacking energy: -194.444 Base-Backbone interact. energy: -0.664 local terms energy: -212.518284 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -27.775 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -704.481054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.481054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.481054 (E_RNA) where: Base-Base interactions energy: -499.077 where: short stacking energy: -196.710 Base-Backbone interact. energy: -0.602 local terms energy: -204.801636 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -671.991597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.991597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.991597 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -203.431 Base-Backbone interact. energy: -0.387 local terms energy: -214.387035 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -643.054703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.054703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.054703 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.056 local terms energy: -205.858818 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -558.500772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500772 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.549 local terms energy: -188.284467 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -483.695485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.695485 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.853 local terms energy: -154.065570 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -32.306 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: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -403.179305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.179305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179305 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.216 local terms energy: -169.252100 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -350.987315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.987315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.987315 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.845 local terms energy: -146.698848 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -17.253 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -297.081004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081004 (E_RNA) where: Base-Base interactions energy: -174.618 where: short stacking energy: -89.981 Base-Backbone interact. energy: -1.355 local terms energy: -121.108068 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -273.334687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.334687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.334687 (E_RNA) where: Base-Base interactions energy: -159.606 where: short stacking energy: -75.409 Base-Backbone interact. energy: -1.069 local terms energy: -112.659827 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -718.876515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.876515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.876515 (E_RNA) where: Base-Base interactions energy: -492.646 where: short stacking energy: -203.793 Base-Backbone interact. energy: -0.443 local terms energy: -225.787592 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -60.594 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -680.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.081772 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -193.964 Base-Backbone interact. energy: -0.455 local terms energy: -202.285798 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -51.853 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -699.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.040880 (E_RNA) where: Base-Base interactions energy: -465.547 where: short stacking energy: -215.217 Base-Backbone interact. energy: -0.507 local terms energy: -232.986582 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -610.596191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.596191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.596191 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -169.026 Base-Backbone interact. energy: -1.045 local terms energy: -190.081550 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -533.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937510 (E_RNA) where: Base-Base interactions energy: -371.778 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.093 local terms energy: -162.066500 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -563.985225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985225 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.840 local terms energy: -177.712934 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -409.655456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.655456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.655456 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.129 local terms energy: -172.015089 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -357.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.055817 (E_RNA) where: Base-Base interactions energy: -229.233 where: short stacking energy: -108.134 Base-Backbone interact. energy: 0.452 local terms energy: -128.275396 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -17.668 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -341.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.953704 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.831 local terms energy: -142.184424 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -280.321686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.321686 (E_RNA) where: Base-Base interactions energy: -138.529 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.395 local terms energy: -141.397318 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -3.436 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -718.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.504896 (E_RNA) where: Base-Base interactions energy: -506.501 where: short stacking energy: -210.621 Base-Backbone interact. energy: -0.816 local terms energy: -211.188054 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -62.713 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: 177 Temperature: 0.950000 Total energy: -696.329258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.329258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.329258 (E_RNA) where: Base-Base interactions energy: -462.983 where: short stacking energy: -219.364 Base-Backbone interact. energy: -1.407 local terms energy: -231.940043 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -71.274 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -659.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.990628 (E_RNA) where: Base-Base interactions energy: -452.974 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.806 local terms energy: -206.210185 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -53.144 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -619.643893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.643893 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -181.537 Base-Backbone interact. energy: 0.298 local terms energy: -190.484646 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -549.493982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493982 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -159.432 Base-Backbone interact. energy: -1.681 local terms energy: -179.325366 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.255 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -574.701165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701165 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -168.335 Base-Backbone interact. energy: -1.579 local terms energy: -192.506790 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -36.160 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -383.681666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.681666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.681666 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.436 local terms energy: -156.343767 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -333.315195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.315195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315195 (E_RNA) where: Base-Base interactions energy: -167.700 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.629 local terms energy: -164.986203 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -286.548843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.548843 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -74.284 Base-Backbone interact. energy: -2.552 local terms energy: -124.001224 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -272.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.793837 (E_RNA) where: Base-Base interactions energy: -129.523 where: short stacking energy: -60.634 Base-Backbone interact. energy: -1.477 local terms energy: -141.794633 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -694.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.798434 (E_RNA) where: Base-Base interactions energy: -473.544 where: short stacking energy: -215.939 Base-Backbone interact. energy: -0.526 local terms energy: -220.728092 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -703.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.024097 (E_RNA) where: Base-Base interactions energy: -494.536 where: short stacking energy: -199.474 Base-Backbone interact. energy: -0.569 local terms energy: -207.919114 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -659.173789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.173789 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.763 local terms energy: -201.073436 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -29.900 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -612.114206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114206 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -170.353 Base-Backbone interact. energy: -1.043 local terms energy: -192.268860 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -569.839927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839927 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.642 local terms energy: -185.153261 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -43.285 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -528.519437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519437 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -145.819 Base-Backbone interact. energy: 0.019 local terms energy: -167.239995 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -398.607164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.607164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.607164 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.542 local terms energy: -169.952732 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -322.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.499176 (E_RNA) where: Base-Base interactions energy: -187.689 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.985 local terms energy: -133.825534 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -8.041 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -308.859638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.859638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.859638 (E_RNA) where: Base-Base interactions energy: -165.795 where: short stacking energy: -78.452 Base-Backbone interact. energy: -1.416 local terms energy: -141.648908 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -10.329 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -273.819056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.819056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.819056 (E_RNA) where: Base-Base interactions energy: -159.976 where: short stacking energy: -87.881 Base-Backbone interact. energy: 0.155 local terms energy: -113.997872 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -704.893017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.893017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.893017 (E_RNA) where: Base-Base interactions energy: -471.257 where: short stacking energy: -217.489 Base-Backbone interact. energy: 1.739 local terms energy: -235.375073 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -705.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.006718 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -193.535 Base-Backbone interact. energy: -0.048 local terms energy: -209.542227 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -676.909381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.909381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.909381 (E_RNA) where: Base-Base interactions energy: -466.935 where: short stacking energy: -198.138 Base-Backbone interact. energy: -0.505 local terms energy: -209.470097 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -634.617452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.617452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.617452 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -185.959 Base-Backbone interact. energy: -1.729 local terms energy: -198.897002 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -47.801 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: 179 Temperature: 1.100000 Total energy: -564.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693491 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.203 local terms energy: -172.137950 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.272 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -509.580641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580641 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -153.822 Base-Backbone interact. energy: 2.035 local terms energy: -168.015258 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -397.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.567060 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.731 local terms energy: -159.181812 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -21.520 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -350.177067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.177067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177067 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -111.184 Base-Backbone interact. energy: -0.541 local terms energy: -146.177623 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -345.233556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.233556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.233556 (E_RNA) where: Base-Base interactions energy: -207.256 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.296 local terms energy: -137.681979 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -19.545 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -261.528014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.528014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.528014 (E_RNA) where: Base-Base interactions energy: -138.264 where: short stacking energy: -83.127 Base-Backbone interact. energy: 8.353 local terms energy: -131.617057 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -712.585403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.585403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.585403 (E_RNA) where: Base-Base interactions energy: -471.442 where: short stacking energy: -229.096 Base-Backbone interact. energy: -0.041 local terms energy: -241.102217 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -706.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.694644 (E_RNA) where: Base-Base interactions energy: -487.478 where: short stacking energy: -204.931 Base-Backbone interact. energy: -0.754 local terms energy: -218.462225 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -31.667 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -657.984196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.984196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.984196 (E_RNA) where: Base-Base interactions energy: -465.878 where: short stacking energy: -207.065 Base-Backbone interact. energy: -0.839 local terms energy: -191.266996 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -629.399251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.399251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.399251 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -185.468 Base-Backbone interact. energy: 0.026 local terms energy: -201.309117 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -57.465 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: 180 Temperature: 1.100000 Total energy: -585.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717997 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -180.798 Base-Backbone interact. energy: -1.299 local terms energy: -179.278675 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -50.900 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -512.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391706 (E_RNA) where: Base-Base interactions energy: -323.458 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.126 local terms energy: -188.808119 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -33.180 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -393.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592372 (E_RNA) where: Base-Base interactions energy: -230.284 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.195 local terms energy: -163.112801 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -363.998184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.998184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.998184 (E_RNA) where: Base-Base interactions energy: -223.265 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.393 local terms energy: -140.339830 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -280.434396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.434396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.434396 (E_RNA) where: Base-Base interactions energy: -146.510 where: short stacking energy: -88.589 Base-Backbone interact. energy: -0.237 local terms energy: -133.687517 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -12.467 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -266.305652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.305652 (E_RNA) where: Base-Base interactions energy: -166.263 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.412 local terms energy: -99.630394 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: 1.357 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -713.297620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.297620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.297620 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -223.804 Base-Backbone interact. energy: -0.851 local terms energy: -234.891828 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -707.896050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.896050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.896050 (E_RNA) where: Base-Base interactions energy: -489.920 where: short stacking energy: -209.721 Base-Backbone interact. energy: -0.460 local terms energy: -217.515978 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -658.879293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.879293 (E_RNA) where: Base-Base interactions energy: -450.177 where: short stacking energy: -188.466 Base-Backbone interact. energy: -0.503 local terms energy: -208.199349 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -611.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.822019 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.381 local terms energy: -199.335405 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -602.930425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930425 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.690 local terms energy: -196.440061 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -49.551 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -496.389096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.389096 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.005 local terms energy: -169.222249 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -392.416985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416985 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -127.449 Base-Backbone interact. energy: -1.659 local terms energy: -149.943737 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -344.297220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297220 (E_RNA) where: Base-Base interactions energy: -198.065 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.401 local terms energy: -145.831370 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -266.724282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724282 (E_RNA) where: Base-Base interactions energy: -149.506 where: short stacking energy: -79.101 Base-Backbone interact. energy: 0.042 local terms energy: -117.260625 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -274.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268726 (E_RNA) where: Base-Base interactions energy: -153.251 where: short stacking energy: -85.928 Base-Backbone interact. energy: 4.524 local terms energy: -125.541141 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -704.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.936992 (E_RNA) where: Base-Base interactions energy: -468.801 where: short stacking energy: -215.239 Base-Backbone interact. energy: -0.006 local terms energy: -236.130756 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -703.538789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.538789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.538789 (E_RNA) where: Base-Base interactions energy: -485.985 where: short stacking energy: -205.128 Base-Backbone interact. energy: -1.354 local terms energy: -216.199653 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -650.491223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.491223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.491223 (E_RNA) where: Base-Base interactions energy: -444.494 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.997 local terms energy: -205.000989 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -607.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601563 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -172.845 Base-Backbone interact. energy: -1.536 local terms energy: -189.215003 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -51.268 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496993 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.251 local terms energy: -183.086612 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -24.088 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.717492 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.746 local terms energy: -166.544050 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -441.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898858 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.129 local terms energy: -178.543669 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -336.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.236075 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.226 local terms energy: -146.276088 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -287.970660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.970660 (E_RNA) where: Base-Base interactions energy: -138.897 where: short stacking energy: -78.827 Base-Backbone interact. energy: 0.965 local terms energy: -150.038900 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -275.304158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.304158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.304158 (E_RNA) where: Base-Base interactions energy: -141.379 where: short stacking energy: -67.107 Base-Backbone interact. energy: -1.375 local terms energy: -132.550329 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -25.948 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -700.986815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.986815 (E_RNA) where: Base-Base interactions energy: -473.118 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.160 local terms energy: -227.708295 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -706.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.120173 (E_RNA) where: Base-Base interactions energy: -500.198 where: short stacking energy: -206.832 Base-Backbone interact. energy: -1.012 local terms energy: -204.909657 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -62.689 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -648.396311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.396311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396311 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.276 local terms energy: -212.411272 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -597.173985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173985 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -148.328 Base-Backbone interact. energy: 0.451 local terms energy: -197.543124 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -607.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499825 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.845 local terms energy: -195.838410 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -560.441187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441187 (E_RNA) where: Base-Base interactions energy: -366.036 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.277 local terms energy: -194.128524 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -46.834 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -478.905843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.905843 (E_RNA) where: Base-Base interactions energy: -312.964 where: short stacking energy: -159.646 Base-Backbone interact. energy: 0.171 local terms energy: -166.112890 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -37.259 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -309.056826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.056826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.056826 (E_RNA) where: Base-Base interactions energy: -169.522 where: short stacking energy: -78.186 Base-Backbone interact. energy: 0.853 local terms energy: -140.387209 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -283.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.512990 (E_RNA) where: Base-Base interactions energy: -154.612 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.586 local terms energy: -128.314603 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -243.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.999835 (E_RNA) where: Base-Base interactions energy: -114.648 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.440 local terms energy: -128.912076 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -706.497068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.497068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.497068 (E_RNA) where: Base-Base interactions energy: -478.873 where: short stacking energy: -198.511 Base-Backbone interact. energy: -1.237 local terms energy: -226.386985 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -680.738252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.738252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.738252 (E_RNA) where: Base-Base interactions energy: -465.858 where: short stacking energy: -202.792 Base-Backbone interact. energy: -0.030 local terms energy: -214.850301 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -651.922630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.922630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.922630 (E_RNA) where: Base-Base interactions energy: -465.268 where: short stacking energy: -188.706 Base-Backbone interact. energy: 4.031 local terms energy: -190.685621 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.398 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -604.722215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.722215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722215 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.196 local terms energy: -197.054779 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -49.774 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: 184 Temperature: 1.100000 Total energy: -603.848211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848211 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -173.514 Base-Backbone interact. energy: 0.946 local terms energy: -207.522045 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -53.998 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -527.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049669 (E_RNA) where: Base-Base interactions energy: -349.779 where: short stacking energy: -156.676 Base-Backbone interact. energy: -1.323 local terms energy: -175.947847 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -37.724 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -450.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847772 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -138.043 Base-Backbone interact. energy: -1.757 local terms energy: -169.782230 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -331.016251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.016251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.016251 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.148 local terms energy: -143.432067 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -9.925 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -303.955394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.955394 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -91.582 Base-Backbone interact. energy: 2.896 local terms energy: -130.791504 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -11.690 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -253.392168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.392168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.392168 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.900 local terms energy: -122.897198 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -718.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.527629 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.344 local terms energy: -214.791947 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -651.511577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.511577 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -189.397 Base-Backbone interact. energy: -0.711 local terms energy: -193.241523 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -678.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.222097 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -200.638 Base-Backbone interact. energy: -1.334 local terms energy: -234.500874 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -604.796515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796515 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -174.933 Base-Backbone interact. energy: 2.304 local terms energy: -189.962173 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -575.955468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955468 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.570 local terms energy: -189.230371 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -524.913381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913381 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -159.381 Base-Backbone interact. energy: 1.640 local terms energy: -166.793059 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -43.019 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -441.256022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256022 (E_RNA) where: Base-Base interactions energy: -274.590 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.432 local terms energy: -167.097410 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -318.488145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488145 (E_RNA) where: Base-Base interactions energy: -181.367 where: short stacking energy: -109.539 Base-Backbone interact. energy: -2.095 local terms energy: -135.026311 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -298.981381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.981381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.981381 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -93.763 Base-Backbone interact. energy: 0.274 local terms energy: -131.630368 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -20.312 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -256.982346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982346 (E_RNA) where: Base-Base interactions energy: -117.426 where: short stacking energy: -67.141 Base-Backbone interact. energy: 0.039 local terms energy: -139.595233 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -713.659410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.659410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.659410 (E_RNA) where: Base-Base interactions energy: -511.680 where: short stacking energy: -209.404 Base-Backbone interact. energy: -0.279 local terms energy: -201.700109 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -659.902812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.902812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.902812 (E_RNA) where: Base-Base interactions energy: -452.897 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.059 local terms energy: -206.946711 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -670.310368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.310368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.310368 (E_RNA) where: Base-Base interactions energy: -453.733 where: short stacking energy: -209.649 Base-Backbone interact. energy: -1.441 local terms energy: -215.136073 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -603.919016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919016 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -182.593 Base-Backbone interact. energy: 0.055 local terms energy: -192.536715 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -547.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142264 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -169.466 Base-Backbone interact. energy: 0.280 local terms energy: -195.348692 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -566.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808574 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -180.792 Base-Backbone interact. energy: 0.732 local terms energy: -181.999249 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -475.107029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107029 (E_RNA) where: Base-Base interactions energy: -293.172 where: short stacking energy: -133.072 Base-Backbone interact. energy: 0.918 local terms energy: -182.852941 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -312.850823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.850823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.850823 (E_RNA) where: Base-Base interactions energy: -174.135 where: short stacking energy: -90.275 Base-Backbone interact. energy: 1.129 local terms energy: -139.844753 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -22.902 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -318.489147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.489147 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -88.403 Base-Backbone interact. energy: 0.078 local terms energy: -125.589239 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -0.292 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -272.130891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.130891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.130891 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -65.352 Base-Backbone interact. energy: -1.999 local terms energy: -128.501670 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -723.164550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.164550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.164550 (E_RNA) where: Base-Base interactions energy: -508.396 where: short stacking energy: -200.026 Base-Backbone interact. energy: -1.031 local terms energy: -213.737809 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -61.174 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -681.342727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.342727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.342727 (E_RNA) where: Base-Base interactions energy: -470.775 where: short stacking energy: -190.363 Base-Backbone interact. energy: -1.826 local terms energy: -208.741998 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -51.509 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -683.408093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.408093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.408093 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -205.316 Base-Backbone interact. energy: 1.091 local terms energy: -241.593939 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -62.029 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -609.948619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948619 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.550 local terms energy: -189.031782 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -543.506983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.506983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506983 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.243 local terms energy: -175.934279 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -470.407366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407366 (E_RNA) where: Base-Base interactions energy: -297.810 where: short stacking energy: -137.821 Base-Backbone interact. energy: 0.273 local terms energy: -172.871187 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -516.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332283 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -140.306 Base-Backbone interact. energy: -0.515 local terms energy: -178.139848 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -287.499589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.499589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.499589 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.051 local terms energy: -133.254999 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -323.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.105321 (E_RNA) where: Base-Base interactions energy: -186.615 where: short stacking energy: -69.838 Base-Backbone interact. energy: 1.880 local terms energy: -138.370819 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -289.382872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.382872 (E_RNA) where: Base-Base interactions energy: -152.511 where: short stacking energy: -74.557 Base-Backbone interact. energy: -1.394 local terms energy: -135.477865 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -12.061 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -721.062158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.062158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062158 (E_RNA) where: Base-Base interactions energy: -496.818 where: short stacking energy: -199.029 Base-Backbone interact. energy: -0.682 local terms energy: -223.562112 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -35.052 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -678.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.864429 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -197.426 Base-Backbone interact. energy: -0.988 local terms energy: -194.826550 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -684.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.185392 (E_RNA) where: Base-Base interactions energy: -462.627 where: short stacking energy: -212.216 Base-Backbone interact. energy: 0.717 local terms energy: -222.275698 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -67.346 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -612.718948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.718948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718948 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -181.192 Base-Backbone interact. energy: -0.937 local terms energy: -200.438355 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -538.561129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.561129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561129 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -170.788 Base-Backbone interact. energy: 0.499 local terms energy: -176.938464 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -470.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463890 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -147.495 Base-Backbone interact. energy: -1.415 local terms energy: -154.943386 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -486.569565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.569565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.569565 (E_RNA) where: Base-Base interactions energy: -312.869 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.502 local terms energy: -173.198014 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.448 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -231.962505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962505 (E_RNA) where: Base-Base interactions energy: -116.431 where: short stacking energy: -94.970 Base-Backbone interact. energy: 0.101 local terms energy: -115.632768 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -7.180 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: 188 Temperature: 1.300000 Total energy: -337.722418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.722418 (E_RNA) where: Base-Base interactions energy: -189.642 where: short stacking energy: -96.309 Base-Backbone interact. energy: 0.952 local terms energy: -149.032591 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -15.960 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -284.030884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.030884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.030884 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -80.719 Base-Backbone interact. energy: 1.124 local terms energy: -142.123108 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -15.672 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -713.796560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.796560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.796560 (E_RNA) where: Base-Base interactions energy: -492.778 where: short stacking energy: -196.447 Base-Backbone interact. energy: -1.883 local terms energy: -219.135576 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -688.555303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.555303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.555303 (E_RNA) where: Base-Base interactions energy: -451.968 where: short stacking energy: -215.697 Base-Backbone interact. energy: 0.853 local terms energy: -237.440073 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -654.915654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.915654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.915654 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -191.359 Base-Backbone interact. energy: -0.709 local terms energy: -204.961987 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -50.115 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -619.879220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.879220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.879220 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.200 local terms energy: -210.470216 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -541.068375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.068375 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -154.277 Base-Backbone interact. energy: 1.701 local terms energy: -189.390263 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.588723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.588723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588723 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -148.699 Base-Backbone interact. energy: 1.831 local terms energy: -176.587889 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -444.785357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.785357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.785357 (E_RNA) where: Base-Base interactions energy: -280.343 where: short stacking energy: -148.633 Base-Backbone interact. energy: 0.284 local terms energy: -164.726309 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -382.049849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.049849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049849 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.917 local terms energy: -146.736391 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -16.253 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -226.524226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.524226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.524226 (E_RNA) where: Base-Base interactions energy: -115.283 where: short stacking energy: -68.099 Base-Backbone interact. energy: 0.307 local terms energy: -111.547482 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.687 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -253.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.841946 (E_RNA) where: Base-Base interactions energy: -138.464 where: short stacking energy: -63.396 Base-Backbone interact. energy: 0.013 local terms energy: -115.391015 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -700.632839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.632839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.632839 (E_RNA) where: Base-Base interactions energy: -471.472 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.449 local terms energy: -228.711457 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -25.902 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -701.122566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.122566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.122566 (E_RNA) where: Base-Base interactions energy: -499.676 where: short stacking energy: -195.376 Base-Backbone interact. energy: 2.831 local terms energy: -204.277597 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -666.212647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.212647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212647 (E_RNA) where: Base-Base interactions energy: -467.577 where: short stacking energy: -185.229 Base-Backbone interact. energy: 1.216 local terms energy: -199.851444 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -613.472741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472741 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -183.432 Base-Backbone interact. energy: 0.374 local terms energy: -176.202583 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -549.389562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389562 (E_RNA) where: Base-Base interactions energy: -356.204 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.556 local terms energy: -192.629468 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -525.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573353 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.466 local terms energy: -173.890388 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -417.084876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.084876 (E_RNA) where: Base-Base interactions energy: -269.551 where: short stacking energy: -133.648 Base-Backbone interact. energy: -1.508 local terms energy: -146.026146 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -25.547 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -357.692994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.692994 (E_RNA) where: Base-Base interactions energy: -204.965 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.519 local terms energy: -152.209731 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -268.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.296341 (E_RNA) where: Base-Base interactions energy: -145.688 where: short stacking energy: -81.178 Base-Backbone interact. energy: 0.271 local terms energy: -122.878904 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -10.750 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -204.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.678658 (E_RNA) where: Base-Base interactions energy: -77.670 where: short stacking energy: -49.981 Base-Backbone interact. energy: 0.671 local terms energy: -127.678861 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -4.730 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -700.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.443801 (E_RNA) where: Base-Base interactions energy: -468.086 where: short stacking energy: -214.695 Base-Backbone interact. energy: -0.025 local terms energy: -232.332372 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -67.610 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -707.983492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.983492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.983492 (E_RNA) where: Base-Base interactions energy: -495.864 where: short stacking energy: -205.671 Base-Backbone interact. energy: -0.876 local terms energy: -211.243745 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -669.758510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.758510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.758510 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -199.183 Base-Backbone interact. energy: -1.643 local terms energy: -194.777936 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -55.409 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -595.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894510 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -170.607 Base-Backbone interact. energy: -1.526 local terms energy: -193.153050 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -45.880 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: 191 Temperature: 1.100000 Total energy: -547.628018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628018 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.510 local terms energy: -173.803497 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -521.496381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496381 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -146.393 Base-Backbone interact. energy: -1.800 local terms energy: -173.466375 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -451.191618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.191618 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.453 local terms energy: -180.561764 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -34.518 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -330.840575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.840575 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.128 local terms energy: -157.115348 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -253.816312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.816312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.816312 (E_RNA) where: Base-Base interactions energy: -137.353 where: short stacking energy: -90.765 Base-Backbone interact. energy: 1.608 local terms energy: -118.070637 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -177.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.757693 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -52.671 Base-Backbone interact. energy: -1.025 local terms energy: -123.692224 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -22.649 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -733.675129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.675129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.675129 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -218.250 Base-Backbone interact. energy: -1.231 local terms energy: -220.218275 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -686.983915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.983915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.983915 (E_RNA) where: Base-Base interactions energy: -461.502 where: short stacking energy: -212.551 Base-Backbone interact. energy: -0.961 local terms energy: -224.521197 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -667.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232272 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -187.921 Base-Backbone interact. energy: -0.199 local terms energy: -204.883830 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -50.929 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: 192 Temperature: 1.050000 Total energy: -641.910370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.910370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.910370 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -177.536 Base-Backbone interact. energy: 0.469 local terms energy: -212.913395 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -568.417523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417523 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -168.335 Base-Backbone interact. energy: -1.151 local terms energy: -193.361642 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -505.812322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.812322 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.702 local terms energy: -181.946091 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -438.509385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509385 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.723 local terms energy: -173.840713 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -339.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.783255 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -95.866 Base-Backbone interact. energy: -0.644 local terms energy: -155.898764 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -274.984362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984362 (E_RNA) where: Base-Base interactions energy: -147.610 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.367 local terms energy: -127.007770 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -174.440696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.440696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.440696 (E_RNA) where: Base-Base interactions energy: -62.590 where: short stacking energy: -51.991 Base-Backbone interact. energy: 0.931 local terms energy: -112.782491 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: 1.803 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -723.594377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.594377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.594377 (E_RNA) where: Base-Base interactions energy: -511.313 where: short stacking energy: -212.560 Base-Backbone interact. energy: -1.206 local terms energy: -211.075517 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -24.223 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -688.609389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.609389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.609389 (E_RNA) where: Base-Base interactions energy: -460.282 where: short stacking energy: -218.242 Base-Backbone interact. energy: -0.055 local terms energy: -228.273079 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -69.026 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: 193 Temperature: 1.000000 Total energy: -689.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.364131 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -205.643 Base-Backbone interact. energy: -1.283 local terms energy: -214.587405 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -611.371742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371742 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -162.802 Base-Backbone interact. energy: -1.218 local terms energy: -187.886496 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -561.872202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872202 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -172.017 Base-Backbone interact. energy: 1.952 local terms energy: -185.796534 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -533.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.006841 (E_RNA) where: Base-Base interactions energy: -346.653 where: short stacking energy: -143.636 Base-Backbone interact. energy: 1.265 local terms energy: -187.618895 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -45.382 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -441.925671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.925671 (E_RNA) where: Base-Base interactions energy: -289.696 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.141 local terms energy: -152.089253 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -33.840 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -319.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.669391 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.332 local terms energy: -134.931772 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -259.398876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.398876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.398876 (E_RNA) where: Base-Base interactions energy: -121.154 where: short stacking energy: -61.368 Base-Backbone interact. energy: -2.089 local terms energy: -136.155440 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -189.977450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977450 (E_RNA) where: Base-Base interactions energy: -74.153 where: short stacking energy: -56.395 Base-Backbone interact. energy: 1.241 local terms energy: -117.065586 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -682.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.542908 (E_RNA) where: Base-Base interactions energy: -449.582 where: short stacking energy: -207.231 Base-Backbone interact. energy: -0.450 local terms energy: -232.511470 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -69.186 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -711.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.549590 (E_RNA) where: Base-Base interactions energy: -503.369 where: short stacking energy: -194.528 Base-Backbone interact. energy: -1.852 local terms energy: -206.328890 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -57.624 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -646.553464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.553464 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -181.128 Base-Backbone interact. energy: -1.398 local terms energy: -198.277295 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -643.955702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.955702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.955702 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -212.519 Base-Backbone interact. energy: -0.728 local terms energy: -195.806664 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -534.119466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119466 (E_RNA) where: Base-Base interactions energy: -337.313 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.781 local terms energy: -196.026450 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -30.568 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -538.102810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102810 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.343 local terms energy: -183.996012 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -39.708 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -410.809244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.809244 (E_RNA) where: Base-Base interactions energy: -237.233 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.622 local terms energy: -172.954039 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -307.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.651524 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.612 local terms energy: -147.307905 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -11.869 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: 194 Temperature: 1.300000 Total energy: -295.856710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.856710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856710 (E_RNA) where: Base-Base interactions energy: -159.845 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.556 local terms energy: -135.456508 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -180.185762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185762 (E_RNA) where: Base-Base interactions energy: -61.559 where: short stacking energy: -39.996 Base-Backbone interact. energy: -1.355 local terms energy: -117.271285 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: 10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -701.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.984397 (E_RNA) where: Base-Base interactions energy: -476.375 where: short stacking energy: -221.496 Base-Backbone interact. energy: -0.395 local terms energy: -225.214230 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -715.407028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.407028 (E_RNA) where: Base-Base interactions energy: -487.233 where: short stacking energy: -206.290 Base-Backbone interact. energy: -0.273 local terms energy: -227.901407 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -646.442805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.442805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442805 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -190.675 Base-Backbone interact. energy: -0.595 local terms energy: -202.676149 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -649.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.896787 (E_RNA) where: Base-Base interactions energy: -461.217 where: short stacking energy: -205.832 Base-Backbone interact. energy: -0.028 local terms energy: -188.651576 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.863736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863736 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -183.246 Base-Backbone interact. energy: -1.330 local terms energy: -184.702618 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.981169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981169 (E_RNA) where: Base-Base interactions energy: -351.213 where: short stacking energy: -144.911 Base-Backbone interact. energy: 4.065 local terms energy: -172.832999 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -444.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757215 (E_RNA) where: Base-Base interactions energy: -287.408 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.453 local terms energy: -156.896516 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -31.884 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -319.938922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.938922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.938922 (E_RNA) where: Base-Base interactions energy: -169.832 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.917 local terms energy: -149.189718 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -284.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.722176 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.769 local terms energy: -134.006290 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -169.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.335400 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -42.200 Base-Backbone interact. energy: 3.217 local terms energy: -128.826435 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -734.118525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.118525 (E_RNA) where: Base-Base interactions energy: -519.964 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.381 local terms energy: -213.773701 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -675.183986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.183986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.183986 (E_RNA) where: Base-Base interactions energy: -463.853 where: short stacking energy: -217.052 Base-Backbone interact. energy: 1.618 local terms energy: -212.949179 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -69.641 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -648.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.794502 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.651 local terms energy: -200.976692 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -639.554844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.554844 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -191.451 Base-Backbone interact. energy: 1.874 local terms energy: -197.223544 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -510.696440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.696440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.696440 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.565 local terms energy: -168.798253 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.359215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359215 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.405 local terms energy: -201.588618 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -30.760 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -431.347038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.347038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.347038 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.369 local terms energy: -164.640131 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -35.080 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -293.553060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553060 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.979 local terms energy: -134.856401 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -16.346 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -292.273642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.273642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.273642 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -67.010 Base-Backbone interact. energy: -1.643 local terms energy: -126.490235 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -187.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805809 (E_RNA) where: Base-Base interactions energy: -78.035 where: short stacking energy: -73.273 Base-Backbone interact. energy: 0.150 local terms energy: -109.920963 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: 5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -731.954261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.954261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.954261 (E_RNA) where: Base-Base interactions energy: -515.007 where: short stacking energy: -204.134 Base-Backbone interact. energy: 0.742 local terms energy: -217.689193 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -679.871313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.871313 (E_RNA) where: Base-Base interactions energy: -451.981 where: short stacking energy: -204.888 Base-Backbone interact. energy: -0.155 local terms energy: -227.735361 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -64.858 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -647.366112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.366112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.366112 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -189.549 Base-Backbone interact. energy: -0.160 local terms energy: -209.973607 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -634.821088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.821088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.821088 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -186.673 Base-Backbone interact. energy: -0.766 local terms energy: -200.968854 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -57.997 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -520.903814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.903814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.903814 (E_RNA) where: Base-Base interactions energy: -334.677 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.262 local terms energy: -185.965044 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -540.262886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262886 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -169.544 Base-Backbone interact. energy: -1.002 local terms energy: -180.015472 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -466.864251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.864251 (E_RNA) where: Base-Base interactions energy: -313.745 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.990 local terms energy: -152.129548 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -38.512 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -322.835929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.835929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.835929 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.769 local terms energy: -133.887874 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -293.312138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.312138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.312138 (E_RNA) where: Base-Base interactions energy: -157.475 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.482 local terms energy: -135.354563 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -183.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.854069 (E_RNA) where: Base-Base interactions energy: -70.739 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.871 local terms energy: -112.244208 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -720.715124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.715124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.715124 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -211.498 Base-Backbone interact. energy: -0.914 local terms energy: -215.529312 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -685.201489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.201489 (E_RNA) where: Base-Base interactions energy: -452.233 where: short stacking energy: -214.123 Base-Backbone interact. energy: -0.125 local terms energy: -232.843795 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -70.206 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -627.401048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.401048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401048 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -180.816 Base-Backbone interact. energy: -0.648 local terms energy: -202.995613 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -633.092566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.092566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.092566 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -186.752 Base-Backbone interact. energy: 3.539 local terms energy: -184.151952 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -538.298974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298974 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.647 local terms energy: -179.232436 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -18.872 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -542.212115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212115 (E_RNA) where: Base-Base interactions energy: -360.417 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.666 local terms energy: -181.128963 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.228 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -412.629771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.629771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.629771 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -113.012 Base-Backbone interact. energy: -1.266 local terms energy: -151.576545 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -320.343824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.343824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343824 (E_RNA) where: Base-Base interactions energy: -183.428 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.102 local terms energy: -137.017967 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -30.569 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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -278.576738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576738 (E_RNA) where: Base-Base interactions energy: -146.680 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.778 local terms energy: -131.119465 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -10.789 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -194.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.558212 (E_RNA) where: Base-Base interactions energy: -84.036 where: short stacking energy: -61.550 Base-Backbone interact. energy: 1.050 local terms energy: -111.572468 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -724.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.309952 (E_RNA) where: Base-Base interactions energy: -499.830 where: short stacking energy: -197.008 Base-Backbone interact. energy: -0.898 local terms energy: -223.581437 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -654.907096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.907096 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.410 local terms energy: -217.948848 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -54.153 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: 199 Temperature: 1.000000 Total energy: -680.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.665686 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -212.508 Base-Backbone interact. energy: -0.428 local terms energy: -222.190984 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -631.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.832166 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -181.211 Base-Backbone interact. energy: -0.567 local terms energy: -189.699770 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.922694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922694 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -182.775 Base-Backbone interact. energy: -0.633 local terms energy: -188.394076 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -527.345232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345232 (E_RNA) where: Base-Base interactions energy: -348.287 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.833 local terms energy: -178.225613 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -411.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.112895 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -127.837 Base-Backbone interact. energy: -1.904 local terms energy: -152.234633 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -305.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598473 (E_RNA) where: Base-Base interactions energy: -179.705 where: short stacking energy: -96.533 Base-Backbone interact. energy: 2.623 local terms energy: -128.516788 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -299.802807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.802807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.802807 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -84.655 Base-Backbone interact. energy: -1.112 local terms energy: -129.206741 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -194.424553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.424553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.424553 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -54.840 Base-Backbone interact. energy: -1.121 local terms energy: -123.979367 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -746.397750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.397750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.397750 (E_RNA) where: Base-Base interactions energy: -527.773 where: short stacking energy: -212.213 Base-Backbone interact. energy: -0.643 local terms energy: -217.981801 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -648.083264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.083264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.083264 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -187.833 Base-Backbone interact. energy: -0.367 local terms energy: -205.847903 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -670.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.731070 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -211.183 Base-Backbone interact. energy: -1.266 local terms energy: -217.065190 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -64.258 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -630.034603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.034603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.034603 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -178.377 Base-Backbone interact. energy: 0.968 local terms energy: -208.870014 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -47.807 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -605.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949570 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -187.719 Base-Backbone interact. energy: -0.787 local terms energy: -196.581004 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -62.429 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: 200 Temperature: 1.150000 Total energy: -520.852148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.852148 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -167.906 Base-Backbone interact. energy: -1.602 local terms energy: -170.292491 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -416.524891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.524891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.524891 (E_RNA) where: Base-Base interactions energy: -268.184 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.718 local terms energy: -147.623580 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -308.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.137677 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -83.242 Base-Backbone interact. energy: 7.796 local terms energy: -155.541050 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -307.010384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.010384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.010384 (E_RNA) where: Base-Base interactions energy: -174.631 where: short stacking energy: -98.347 Base-Backbone interact. energy: 4.344 local terms energy: -136.723817 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -18.952 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: 200 Temperature: 1.350000 Total energy: -182.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409228 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.867 local terms energy: -122.797042 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -721.682239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.682239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.682239 (E_RNA) where: Base-Base interactions energy: -504.164 where: short stacking energy: -210.923 Base-Backbone interact. energy: -0.818 local terms energy: -216.700224 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -681.370171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.370171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.370171 (E_RNA) where: Base-Base interactions energy: -459.701 where: short stacking energy: -214.435 Base-Backbone interact. energy: -0.606 local terms energy: -221.063009 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -640.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.208090 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -191.123 Base-Backbone interact. energy: -0.741 local terms energy: -206.922957 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -612.430582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430582 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.637 local terms energy: -168.751007 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -614.635350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.635350 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.779 local terms energy: -211.044054 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -542.983382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983382 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -152.377 Base-Backbone interact. energy: -1.327 local terms energy: -180.385195 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -426.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.142590 (E_RNA) where: Base-Base interactions energy: -247.800 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.298 local terms energy: -178.044418 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -346.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.460558 (E_RNA) where: Base-Base interactions energy: -213.033 where: short stacking energy: -99.295 Base-Backbone interact. energy: 0.871 local terms energy: -134.299156 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -18.567 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -290.817561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.817561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.817561 (E_RNA) where: Base-Base interactions energy: -150.361 where: short stacking energy: -89.162 Base-Backbone interact. energy: 1.570 local terms energy: -142.026565 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -196.405938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.405938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.405938 (E_RNA) where: Base-Base interactions energy: -83.250 where: short stacking energy: -50.359 Base-Backbone interact. energy: -0.672 local terms energy: -112.483923 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: 5.967 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -736.336157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.336157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.336157 (E_RNA) where: Base-Base interactions energy: -512.912 where: short stacking energy: -206.185 Base-Backbone interact. energy: -1.031 local terms energy: -222.392936 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -697.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.384989 (E_RNA) where: Base-Base interactions energy: -471.444 where: short stacking energy: -218.059 Base-Backbone interact. energy: -0.689 local terms energy: -225.252156 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -67.533 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -638.875735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.875735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.875735 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -192.143 Base-Backbone interact. energy: -0.506 local terms energy: -205.590133 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -46.340 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -628.181718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.181718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.181718 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -180.477 Base-Backbone interact. energy: -2.105 local terms energy: -204.904344 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -565.430828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430828 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -165.230 Base-Backbone interact. energy: 4.744 local terms energy: -186.678668 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -550.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665351 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.049 local terms energy: -178.165641 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -48.848 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -387.830632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.830632 (E_RNA) where: Base-Base interactions energy: -242.297 where: short stacking energy: -113.880 Base-Backbone interact. energy: 2.761 local terms energy: -148.294094 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -368.609865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.609865 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -115.203 Base-Backbone interact. energy: 0.374 local terms energy: -138.298122 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -302.587182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.587182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.587182 (E_RNA) where: Base-Base interactions energy: -157.644 where: short stacking energy: -83.709 Base-Backbone interact. energy: 0.150 local terms energy: -145.092804 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -185.494314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.494314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.494314 (E_RNA) where: Base-Base interactions energy: -79.047 where: short stacking energy: -60.210 Base-Backbone interact. energy: 1.540 local terms energy: -107.987296 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -712.669609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.669609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.669609 (E_RNA) where: Base-Base interactions energy: -513.443 where: short stacking energy: -203.095 Base-Backbone interact. energy: 0.484 local terms energy: -199.710844 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -694.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.186508 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -218.681 Base-Backbone interact. energy: -0.640 local terms energy: -230.472011 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -68.101 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -651.411893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.411893 (E_RNA) where: Base-Base interactions energy: -450.581 where: short stacking energy: -191.041 Base-Backbone interact. energy: 0.561 local terms energy: -201.391177 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -630.463090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.463090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.463090 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -186.409 Base-Backbone interact. energy: -0.886 local terms energy: -195.137563 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -52.603 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -528.026639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026639 (E_RNA) where: Base-Base interactions energy: -343.719 where: short stacking energy: -174.575 Base-Backbone interact. energy: 1.991 local terms energy: -186.298784 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -581.606357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606357 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.906 local terms energy: -178.174714 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -401.648268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.648268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.648268 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.045 local terms energy: -175.270616 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -391.651105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.651105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.651105 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.987 local terms energy: -147.259821 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -272.035220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.035220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.035220 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.484 local terms energy: -124.817973 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -10.969 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -183.692718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.692718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.692718 (E_RNA) where: Base-Base interactions energy: -55.900 where: short stacking energy: -33.735 Base-Backbone interact. energy: 0.172 local terms energy: -127.964149 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: 2.303 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -722.601526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.601526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.601526 (E_RNA) where: Base-Base interactions energy: -503.670 where: short stacking energy: -208.701 Base-Backbone interact. energy: -0.832 local terms energy: -218.099427 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -688.501065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.501065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.501065 (E_RNA) where: Base-Base interactions energy: -460.511 where: short stacking energy: -226.427 Base-Backbone interact. energy: -1.467 local terms energy: -226.523234 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -673.463457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.463457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.463457 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -194.018 Base-Backbone interact. energy: 0.739 local terms energy: -216.043140 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -652.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.707583 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -191.017 Base-Backbone interact. energy: -0.406 local terms energy: -204.186264 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -579.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085134 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.428 local terms energy: -190.737126 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -540.426860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426860 (E_RNA) where: Base-Base interactions energy: -352.133 where: short stacking energy: -167.004 Base-Backbone interact. energy: -1.937 local terms energy: -186.356463 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -408.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960309 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.439 local terms energy: -146.155050 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -359.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700023 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -100.312 Base-Backbone interact. energy: 0.245 local terms energy: -154.865719 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -284.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951072 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -87.848 Base-Backbone interact. energy: -0.189 local terms energy: -135.775704 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -219.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098185 (E_RNA) where: Base-Base interactions energy: -95.110 where: short stacking energy: -60.851 Base-Backbone interact. energy: 0.330 local terms energy: -124.318668 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -7.515 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -716.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.709922 (E_RNA) where: Base-Base interactions energy: -499.383 where: short stacking energy: -200.591 Base-Backbone interact. energy: -1.421 local terms energy: -215.905473 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -697.914982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.914982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.914982 (E_RNA) where: Base-Base interactions energy: -465.906 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.713 local terms energy: -231.296441 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -648.794618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.794618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.794618 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -180.125 Base-Backbone interact. energy: -1.969 local terms energy: -196.672586 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -42.134 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -642.360618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.360618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.360618 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -196.911 Base-Backbone interact. energy: -0.445 local terms energy: -197.909653 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -592.590558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590558 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.181 local terms energy: -185.350415 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.177391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177391 (E_RNA) where: Base-Base interactions energy: -344.752 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.572 local terms energy: -194.853819 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -417.428734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.428734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.428734 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -128.323 Base-Backbone interact. energy: 0.619 local terms energy: -147.986299 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -20.995 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -373.766542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766542 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -121.052 Base-Backbone interact. energy: -1.103 local terms energy: -166.794942 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -313.253294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.253294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.253294 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.729 local terms energy: -135.651934 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -200.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.279038 (E_RNA) where: Base-Base interactions energy: -90.821 where: short stacking energy: -54.075 Base-Backbone interact. energy: 0.074 local terms energy: -109.532970 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -712.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.944383 (E_RNA) where: Base-Base interactions energy: -472.568 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.329 local terms energy: -240.048006 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -693.091955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.091955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.091955 (E_RNA) where: Base-Base interactions energy: -473.629 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.972 local terms energy: -218.490837 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -61.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -654.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647610 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -191.717 Base-Backbone interact. energy: 0.851 local terms energy: -203.531913 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -624.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.679938 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -186.787 Base-Backbone interact. energy: -0.703 local terms energy: -184.995392 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.558 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -557.605472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605472 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.583 local terms energy: -180.108237 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -565.416331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416331 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -163.698 Base-Backbone interact. energy: 1.363 local terms energy: -177.536222 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -25.452 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -387.425297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.425297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425297 (E_RNA) where: Base-Base interactions energy: -227.192 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.480 local terms energy: -159.753437 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -37.476 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -391.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.272975 (E_RNA) where: Base-Base interactions energy: -248.290 where: short stacking energy: -134.131 Base-Backbone interact. energy: -1.315 local terms energy: -141.668383 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -18.638 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -309.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.118990 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -78.791 Base-Backbone interact. energy: -1.016 local terms energy: -133.292004 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -187.166594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.166594 (E_RNA) where: Base-Base interactions energy: -70.598 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.311 local terms energy: -116.256777 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -708.433919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.433919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.433919 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -227.120 Base-Backbone interact. energy: -0.284 local terms energy: -232.488567 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -722.340632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.340632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.340632 (E_RNA) where: Base-Base interactions energy: -509.169 where: short stacking energy: -193.957 Base-Backbone interact. energy: 0.190 local terms energy: -213.361909 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -660.891496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.891496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.891496 (E_RNA) where: Base-Base interactions energy: -463.944 where: short stacking energy: -189.803 Base-Backbone interact. energy: -0.478 local terms energy: -196.470100 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -632.592981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592981 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.509 local terms energy: -201.565592 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -555.228350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228350 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -170.435 Base-Backbone interact. energy: -1.243 local terms energy: -193.602801 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -554.646690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646690 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.090 local terms energy: -182.503535 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -390.374371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374371 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.854 local terms energy: -158.207973 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -397.732698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.732698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.732698 (E_RNA) where: Base-Base interactions energy: -253.880 where: short stacking energy: -100.958 Base-Backbone interact. energy: -1.594 local terms energy: -142.259013 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -316.307658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.307658 (E_RNA) where: Base-Base interactions energy: -172.880 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.526 local terms energy: -142.901226 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -17.705 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -240.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.929696 (E_RNA) where: Base-Base interactions energy: -114.892 where: short stacking energy: -69.650 Base-Backbone interact. energy: 2.161 local terms energy: -128.198114 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -8.502 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -731.938737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.938737 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -209.871 Base-Backbone interact. energy: -1.061 local terms energy: -227.607892 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -29.269 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -704.652619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.652619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.652619 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -229.077 Base-Backbone interact. energy: 0.280 local terms energy: -233.076715 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -675.546203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.546203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.546203 (E_RNA) where: Base-Base interactions energy: -471.433 where: short stacking energy: -202.470 Base-Backbone interact. energy: 0.514 local terms energy: -204.627462 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -54.277 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -632.431012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.431012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.431012 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.950 local terms energy: -197.888571 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -46.195 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.093793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093793 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -171.141 Base-Backbone interact. energy: -1.141 local terms energy: -179.463692 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -45.216 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -565.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861407 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.591 local terms energy: -178.866519 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -40.826 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -389.914757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914757 (E_RNA) where: Base-Base interactions energy: -237.763 where: short stacking energy: -133.607 Base-Backbone interact. energy: 1.393 local terms energy: -153.544458 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -381.835403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.835403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.835403 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -100.786 Base-Backbone interact. energy: 2.512 local terms energy: -152.686681 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -319.491374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.491374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.491374 (E_RNA) where: Base-Base interactions energy: -189.036 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.582 local terms energy: -129.873403 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -12.472 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -243.132151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.132151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.132151 (E_RNA) where: Base-Base interactions energy: -102.757 where: short stacking energy: -66.281 Base-Backbone interact. energy: 0.517 local terms energy: -140.891705 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -742.616365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.616365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.616365 (E_RNA) where: Base-Base interactions energy: -514.068 where: short stacking energy: -202.404 Base-Backbone interact. energy: 0.198 local terms energy: -228.746599 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -679.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.226284 (E_RNA) where: Base-Base interactions energy: -472.068 where: short stacking energy: -203.118 Base-Backbone interact. energy: -1.070 local terms energy: -206.089195 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -668.283928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.283928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.283928 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.991 local terms energy: -225.567847 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -67.809 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -642.166773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.166773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.166773 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -193.875 Base-Backbone interact. energy: -0.699 local terms energy: -204.448015 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -55.825 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: 209 Temperature: 1.100000 Total energy: -581.210755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210755 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -160.899 Base-Backbone interact. energy: -1.375 local terms energy: -198.362511 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -563.085258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085258 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.353 local terms energy: -182.761995 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -393.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.938164 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.294 local terms energy: -147.713712 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -28.738 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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -307.711535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.711535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.711535 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.254 local terms energy: -129.872916 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -344.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.583088 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.824 local terms energy: -128.701669 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -9.677 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -190.231898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.231898 (E_RNA) where: Base-Base interactions energy: -53.532 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.660 local terms energy: -136.039590 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -717.704724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.704724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.704724 (E_RNA) where: Base-Base interactions energy: -488.842 where: short stacking energy: -195.685 Base-Backbone interact. energy: -1.478 local terms energy: -227.384203 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -62.117 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: 210 Temperature: 0.950000 Total energy: -690.961003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.961003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.961003 (E_RNA) where: Base-Base interactions energy: -481.811 where: short stacking energy: -208.725 Base-Backbone interact. energy: -1.659 local terms energy: -207.491761 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -668.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.830611 (E_RNA) where: Base-Base interactions energy: -453.696 where: short stacking energy: -214.966 Base-Backbone interact. energy: -0.440 local terms energy: -214.693751 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -639.639324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.639324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.639324 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -194.269 Base-Backbone interact. energy: 0.635 local terms energy: -201.697656 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -574.353211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.353211 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.394 local terms energy: -196.592397 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -546.861217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861217 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.918 local terms energy: -180.792330 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -416.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.661637 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -130.528 Base-Backbone interact. energy: -1.036 local terms energy: -162.271865 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -338.582552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.582552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582552 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.595 local terms energy: -126.548978 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -358.340868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.340868 (E_RNA) where: Base-Base interactions energy: -218.146 where: short stacking energy: -108.197 Base-Backbone interact. energy: 1.156 local terms energy: -141.350857 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -14.267 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -196.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457761 (E_RNA) where: Base-Base interactions energy: -68.959 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.659 local terms energy: -126.839536 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -1.961 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -731.001154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.001154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.001154 (E_RNA) where: Base-Base interactions energy: -519.517 where: short stacking energy: -205.872 Base-Backbone interact. energy: -0.296 local terms energy: -211.188314 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -685.008271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.008271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.008271 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.892 local terms energy: -208.036232 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -52.167 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -676.038382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.038382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.038382 (E_RNA) where: Base-Base interactions energy: -454.480 where: short stacking energy: -222.465 Base-Backbone interact. energy: -0.079 local terms energy: -221.478717 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -69.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -615.388186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.388186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388186 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -187.341 Base-Backbone interact. energy: 0.558 local terms energy: -208.632342 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -595.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658304 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -174.819 Base-Backbone interact. energy: 0.024 local terms energy: -206.117742 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -55.001 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: 211 Temperature: 1.150000 Total energy: -550.630109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630109 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -167.281 Base-Backbone interact. energy: 0.036 local terms energy: -188.124275 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -385.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.443124 (E_RNA) where: Base-Base interactions energy: -242.987 where: short stacking energy: -113.291 Base-Backbone interact. energy: 0.259 local terms energy: -142.714522 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -310.063815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.063815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.063815 (E_RNA) where: Base-Base interactions energy: -180.705 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.386 local terms energy: -128.972356 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -272.925048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925048 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -73.594 Base-Backbone interact. energy: 0.741 local terms energy: -130.152103 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -208.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.843242 (E_RNA) where: Base-Base interactions energy: -98.262 where: short stacking energy: -57.388 Base-Backbone interact. energy: 0.509 local terms energy: -111.090155 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: 9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -719.375267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.375267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.375267 (E_RNA) where: Base-Base interactions energy: -498.849 where: short stacking energy: -218.270 Base-Backbone interact. energy: -0.207 local terms energy: -220.319085 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -683.768362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.768362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.768362 (E_RNA) where: Base-Base interactions energy: -469.381 where: short stacking energy: -208.129 Base-Backbone interact. energy: -0.806 local terms energy: -213.580912 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -53.697 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -678.708357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.708357 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -217.954 Base-Backbone interact. energy: -1.413 local terms energy: -227.092655 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -64.393 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: 212 Temperature: 1.050000 Total energy: -628.001647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.001647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.001647 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.084 local terms energy: -194.597473 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -599.274068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274068 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.388 local terms energy: -195.805542 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -47.110 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -530.794323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.794323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.794323 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -166.005 Base-Backbone interact. energy: -1.457 local terms energy: -179.044637 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -48.818 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -303.485225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.485225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.485225 (E_RNA) where: Base-Base interactions energy: -176.912 where: short stacking energy: -93.729 Base-Backbone interact. energy: 3.202 local terms energy: -129.775172 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.846 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -346.338451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.338451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338451 (E_RNA) where: Base-Base interactions energy: -203.065 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.871 local terms energy: -142.402643 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -300.570563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.570563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.570563 (E_RNA) where: Base-Base interactions energy: -177.302 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.442 local terms energy: -122.826552 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -194.669884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.669884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669884 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.553 local terms energy: -129.474608 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -725.282946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.282946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.282946 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -207.637 Base-Backbone interact. energy: -0.938 local terms energy: -210.664012 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -676.206865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.206865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.206865 (E_RNA) where: Base-Base interactions energy: -463.150 where: short stacking energy: -191.399 Base-Backbone interact. energy: -1.937 local terms energy: -211.120083 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -58.014 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -652.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.415661 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.686 local terms energy: -222.886827 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -59.745 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -646.629088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.629088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.629088 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -188.745 Base-Backbone interact. energy: -0.249 local terms energy: -217.208297 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -603.450093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450093 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -177.857 Base-Backbone interact. energy: -0.034 local terms energy: -194.537186 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -516.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921795 (E_RNA) where: Base-Base interactions energy: -319.852 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.092 local terms energy: -196.978536 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -345.578834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.578834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578834 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.924 local terms energy: -149.489502 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -319.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.958851 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.137 local terms energy: -137.740785 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -326.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.048448 (E_RNA) where: Base-Base interactions energy: -173.140 where: short stacking energy: -93.833 Base-Backbone interact. energy: 0.862 local terms energy: -153.770737 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -180.777873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.777873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777873 (E_RNA) where: Base-Base interactions energy: -86.236 where: short stacking energy: -74.439 Base-Backbone interact. energy: 2.222 local terms energy: -96.763919 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -698.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.642377 (E_RNA) where: Base-Base interactions energy: -481.744 where: short stacking energy: -204.443 Base-Backbone interact. energy: -0.618 local terms energy: -216.280316 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -723.085802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.085802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.085802 (E_RNA) where: Base-Base interactions energy: -485.676 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.574 local terms energy: -236.835910 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -63.291 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -668.334517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.334517 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -209.983 Base-Backbone interact. energy: -1.473 local terms energy: -210.480440 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -71.423 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -619.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.905497 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -179.466 Base-Backbone interact. energy: -0.579 local terms energy: -204.611811 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -620.780975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.780975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.780975 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.709 local terms energy: -211.204564 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -58.730 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -495.083856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.083856 (E_RNA) where: Base-Base interactions energy: -325.112 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.418 local terms energy: -169.553759 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -337.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.562008 (E_RNA) where: Base-Base interactions energy: -184.200 where: short stacking energy: -104.405 Base-Backbone interact. energy: -1.311 local terms energy: -152.051643 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -352.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.311683 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -113.127 Base-Backbone interact. energy: -1.065 local terms energy: -150.167873 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -327.342204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.342204 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -95.110 Base-Backbone interact. energy: 0.249 local terms energy: -141.177788 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -15.534 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -184.348069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.348069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.348069 (E_RNA) where: Base-Base interactions energy: -60.105 where: short stacking energy: -58.518 Base-Backbone interact. energy: 2.848 local terms energy: -127.090703 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -702.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.077724 (E_RNA) where: Base-Base interactions energy: -493.290 where: short stacking energy: -209.194 Base-Backbone interact. energy: 0.436 local terms energy: -209.223822 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -719.102914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.102914 (E_RNA) where: Base-Base interactions energy: -492.736 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.313 local terms energy: -226.053798 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -655.906676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.906676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.906676 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -193.748 Base-Backbone interact. energy: -0.554 local terms energy: -217.735105 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -629.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.368381 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.176 local terms energy: -198.392665 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -54.406 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781439 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.284 local terms energy: -191.721351 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671774 (E_RNA) where: Base-Base interactions energy: -352.409 where: short stacking energy: -165.023 Base-Backbone interact. energy: -1.556 local terms energy: -189.705801 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -43.474 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -339.859749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.859749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.859749 (E_RNA) where: Base-Base interactions energy: -193.303 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.852 local terms energy: -145.704270 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -344.496618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.496618 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.693 local terms energy: -141.223657 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -321.173218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.173218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.173218 (E_RNA) where: Base-Base interactions energy: -188.308 where: short stacking energy: -85.604 Base-Backbone interact. energy: 1.438 local terms energy: -134.302579 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -12.632 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -187.611195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.611195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.611195 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -63.089 Base-Backbone interact. energy: 0.926 local terms energy: -121.144541 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -3.199 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -719.611933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.611933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.611933 (E_RNA) where: Base-Base interactions energy: -504.807 where: short stacking energy: -210.371 Base-Backbone interact. energy: -1.509 local terms energy: -213.296343 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -61.171 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: 216 Temperature: 0.950000 Total energy: -691.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.064447 (E_RNA) where: Base-Base interactions energy: -470.248 where: short stacking energy: -208.437 Base-Backbone interact. energy: 0.236 local terms energy: -221.052472 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -684.760620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.760620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.760620 (E_RNA) where: Base-Base interactions energy: -459.477 where: short stacking energy: -214.252 Base-Backbone interact. energy: 0.293 local terms energy: -225.576364 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -31.860 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -620.878455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.878455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.878455 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -189.399 Base-Backbone interact. energy: -0.980 local terms energy: -180.550638 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -46.583 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -597.369780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369780 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.184 local terms energy: -184.631280 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -513.515151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515151 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -146.704 Base-Backbone interact. energy: -1.637 local terms energy: -167.633879 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -33.048 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -362.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609451 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.527 local terms energy: -150.573231 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -24.212 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -323.480712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.480712 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -105.089 Base-Backbone interact. energy: -1.170 local terms energy: -156.129903 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -297.337167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.337167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337167 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -77.488 Base-Backbone interact. energy: 0.727 local terms energy: -141.084418 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -183.114967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.114967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.114967 (E_RNA) where: Base-Base interactions energy: -67.273 where: short stacking energy: -67.273 Base-Backbone interact. energy: -0.917 local terms energy: -114.925050 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: 9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -711.819273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.819273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.819273 (E_RNA) where: Base-Base interactions energy: -488.391 where: short stacking energy: -201.123 Base-Backbone interact. energy: -0.305 local terms energy: -223.122423 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -59.545 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -687.742234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.742234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.742234 (E_RNA) where: Base-Base interactions energy: -472.885 where: short stacking energy: -205.536 Base-Backbone interact. energy: 0.049 local terms energy: -214.906413 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -684.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.563164 (E_RNA) where: Base-Base interactions energy: -456.965 where: short stacking energy: -211.214 Base-Backbone interact. energy: -0.587 local terms energy: -227.011519 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -655.280491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.280491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.280491 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -190.578 Base-Backbone interact. energy: 0.487 local terms energy: -203.062189 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -571.331132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331132 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -163.391 Base-Backbone interact. energy: 0.525 local terms energy: -201.403355 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -533.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702628 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -150.111 Base-Backbone interact. energy: 0.010 local terms energy: -161.193812 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -395.404163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404163 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -123.005 Base-Backbone interact. energy: 2.611 local terms energy: -163.299518 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -309.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991322 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -90.734 Base-Backbone interact. energy: 1.920 local terms energy: -127.346898 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -294.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.280472 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.460 local terms energy: -139.476641 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -181.771459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.771459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.771459 (E_RNA) where: Base-Base interactions energy: -54.005 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.217 local terms energy: -127.549720 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -677.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.091014 (E_RNA) where: Base-Base interactions energy: -476.644 where: short stacking energy: -200.365 Base-Backbone interact. energy: -2.001 local terms energy: -198.446246 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -706.560845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.560845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560845 (E_RNA) where: Base-Base interactions energy: -493.308 where: short stacking energy: -194.735 Base-Backbone interact. energy: 0.252 local terms energy: -213.505711 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -698.892664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.892664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.892664 (E_RNA) where: Base-Base interactions energy: -483.527 where: short stacking energy: -217.288 Base-Backbone interact. energy: -0.798 local terms energy: -214.567615 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -67.307 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -648.071915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.071915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.071915 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -193.880 Base-Backbone interact. energy: -0.027 local terms energy: -213.257933 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -520.515888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.515888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515888 (E_RNA) where: Base-Base interactions energy: -346.252 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.892 local terms energy: -173.372026 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -43.194 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728829 (E_RNA) where: Base-Base interactions energy: -381.725 where: short stacking energy: -160.515 Base-Backbone interact. energy: 0.958 local terms energy: -192.961859 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -428.793485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.793485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.793485 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.379 local terms energy: -178.291273 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -41.026 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -324.427999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.427999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.427999 (E_RNA) where: Base-Base interactions energy: -166.331 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.850 local terms energy: -157.247009 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -12.133 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -284.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.799271 (E_RNA) where: Base-Base interactions energy: -171.426 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.621 local terms energy: -112.751700 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -191.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.376813 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.556 local terms energy: -107.925125 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -708.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.153239 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -217.279 Base-Backbone interact. energy: -0.476 local terms energy: -216.841354 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -58.967 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: 219 Temperature: 0.950000 Total energy: -686.676238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.676238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.676238 (E_RNA) where: Base-Base interactions energy: -464.111 where: short stacking energy: -203.296 Base-Backbone interact. energy: -0.292 local terms energy: -222.272783 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -71.775 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -684.623745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.623745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.623745 (E_RNA) where: Base-Base interactions energy: -486.521 where: short stacking energy: -193.643 Base-Backbone interact. energy: 1.839 local terms energy: -199.941366 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -640.644031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.644031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.644031 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -211.365 Base-Backbone interact. energy: 0.591 local terms energy: -192.243944 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -52.239 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -557.768934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768934 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -171.695 Base-Backbone interact. energy: -1.008 local terms energy: -180.409044 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -426.407664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.407664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.407664 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.157 local terms energy: -167.364494 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -525.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421254 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.835 local terms energy: -168.554752 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -344.389908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.389908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.389908 (E_RNA) where: Base-Base interactions energy: -197.437 where: short stacking energy: -95.131 Base-Backbone interact. energy: 0.486 local terms energy: -147.438950 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -19.209 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -283.881560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.881560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.881560 (E_RNA) where: Base-Base interactions energy: -153.251 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.870 local terms energy: -129.760059 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -191.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.033339 (E_RNA) where: Base-Base interactions energy: -56.092 where: short stacking energy: -51.640 Base-Backbone interact. energy: 0.250 local terms energy: -135.191615 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -25.338 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -717.337885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.337885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.337885 (E_RNA) where: Base-Base interactions energy: -481.652 where: short stacking energy: -213.362 Base-Backbone interact. energy: -0.283 local terms energy: -235.403088 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -38.121 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -687.199692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.199692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.199692 (E_RNA) where: Base-Base interactions energy: -455.057 where: short stacking energy: -209.568 Base-Backbone interact. energy: -0.114 local terms energy: -232.027822 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -654.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.514540 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -196.482 Base-Backbone interact. energy: -0.910 local terms energy: -206.597631 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -664.354878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.354878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.354878 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -190.436 Base-Backbone interact. energy: 4.089 local terms energy: -196.595122 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -542.486286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486286 (E_RNA) where: Base-Base interactions energy: -353.898 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.889 local terms energy: -187.699071 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -425.799045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.799045 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.274 local terms energy: -169.435138 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -528.920102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920102 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.554 local terms energy: -161.150587 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -322.432081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.432081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.432081 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -89.682 Base-Backbone interact. energy: -1.195 local terms energy: -145.784788 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -7.503 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -323.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656159 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.479 local terms energy: -149.722406 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -22.317 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -200.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.371780 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -46.462 Base-Backbone interact. energy: -0.512 local terms energy: -134.715580 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -701.093138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.093138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.093138 (E_RNA) where: Base-Base interactions energy: -471.764 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.879 local terms energy: -228.450636 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -706.717948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.717948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.717948 (E_RNA) where: Base-Base interactions energy: -465.620 where: short stacking energy: -215.621 Base-Backbone interact. energy: -0.681 local terms energy: -240.416972 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -640.540118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.540118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.540118 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -190.182 Base-Backbone interact. energy: -0.729 local terms energy: -211.683594 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -32.466 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -670.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.711094 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -183.898 Base-Backbone interact. energy: 2.194 local terms energy: -195.827994 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -54.912 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -564.441452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441452 (E_RNA) where: Base-Base interactions energy: -372.935 where: short stacking energy: -185.594 Base-Backbone interact. energy: -0.536 local terms energy: -190.970108 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -52.032 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.103830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103830 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.013 local terms energy: -168.628096 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -450.557429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.557429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.557429 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.177 local terms energy: -173.861879 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -320.738619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.738619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.738619 (E_RNA) where: Base-Base interactions energy: -165.966 where: short stacking energy: -83.567 Base-Backbone interact. energy: 0.265 local terms energy: -155.037280 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -319.611957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.611957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.611957 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -91.455 Base-Backbone interact. energy: 0.955 local terms energy: -136.678591 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -9.955 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -199.462557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.462557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.462557 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -53.052 Base-Backbone interact. energy: -1.067 local terms energy: -127.473756 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -707.666051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.666051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.666051 (E_RNA) where: Base-Base interactions energy: -472.470 where: short stacking energy: -219.405 Base-Backbone interact. energy: 0.191 local terms energy: -235.387133 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -689.523054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.523054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.523054 (E_RNA) where: Base-Base interactions energy: -476.634 where: short stacking energy: -205.582 Base-Backbone interact. energy: 0.922 local terms energy: -213.810645 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -57.446 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: 222 Temperature: 1.000000 Total energy: -662.962358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.962358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.962358 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -199.436 Base-Backbone interact. energy: -0.372 local terms energy: -218.523868 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -645.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.715761 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -193.312 Base-Backbone interact. energy: -0.560 local terms energy: -198.395917 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -568.689771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689771 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -175.546 Base-Backbone interact. energy: -2.304 local terms energy: -201.002786 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -559.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875984 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -179.914 Base-Backbone interact. energy: -0.460 local terms energy: -197.715791 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -47.128 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: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -452.703240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.703240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.703240 (E_RNA) where: Base-Base interactions energy: -285.767 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.244 local terms energy: -166.692859 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -35.434 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -323.605618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.605618 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -85.923 Base-Backbone interact. energy: 0.818 local terms energy: -135.135876 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -274.595953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.595953 (E_RNA) where: Base-Base interactions energy: -152.945 where: short stacking energy: -74.899 Base-Backbone interact. energy: 2.083 local terms energy: -123.733873 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -194.217163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.217163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.217163 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -66.753 Base-Backbone interact. energy: -1.032 local terms energy: -121.627573 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -708.460930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.460930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.460930 (E_RNA) where: Base-Base interactions energy: -478.031 where: short stacking energy: -239.138 Base-Backbone interact. energy: -0.607 local terms energy: -229.823049 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -75.205 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -675.629901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.629901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.629901 (E_RNA) where: Base-Base interactions energy: -461.900 where: short stacking energy: -204.325 Base-Backbone interact. energy: -1.011 local terms energy: -212.719126 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -55.274 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -685.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.384904 (E_RNA) where: Base-Base interactions energy: -464.237 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.398 local terms energy: -220.750010 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -654.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.178705 (E_RNA) where: Base-Base interactions energy: -455.197 where: short stacking energy: -202.181 Base-Backbone interact. energy: -0.751 local terms energy: -198.231184 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -575.062220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062220 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.161 local terms energy: -171.732308 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -534.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004612 (E_RNA) where: Base-Base interactions energy: -333.985 where: short stacking energy: -162.226 Base-Backbone interact. energy: 0.303 local terms energy: -200.322939 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -461.441590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.441590 (E_RNA) where: Base-Base interactions energy: -294.084 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.489 local terms energy: -166.869221 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -338.112110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.112110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112110 (E_RNA) where: Base-Base interactions energy: -194.138 where: short stacking energy: -103.488 Base-Backbone interact. energy: -1.428 local terms energy: -142.545344 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -301.772310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.772310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.772310 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -89.178 Base-Backbone interact. energy: -2.144 local terms energy: -121.533458 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -219.206857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.206857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206857 (E_RNA) where: Base-Base interactions energy: -80.047 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.062 local terms energy: -139.098218 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -710.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.397620 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -226.584 Base-Backbone interact. energy: -0.938 local terms energy: -237.908934 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -691.812737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.812737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.812737 (E_RNA) where: Base-Base interactions energy: -483.083 where: short stacking energy: -216.446 Base-Backbone interact. energy: -0.007 local terms energy: -208.722600 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -674.206389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.206389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.206389 (E_RNA) where: Base-Base interactions energy: -461.512 where: short stacking energy: -208.283 Base-Backbone interact. energy: 1.050 local terms energy: -213.743785 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -62.102 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -646.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.778348 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -189.139 Base-Backbone interact. energy: -1.277 local terms energy: -200.716743 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -553.063748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.063748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063748 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -174.441 Base-Backbone interact. energy: 1.206 local terms energy: -179.922279 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -566.162657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162657 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.915 local terms energy: -181.190874 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -458.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.467804 (E_RNA) where: Base-Base interactions energy: -286.450 where: short stacking energy: -153.859 Base-Backbone interact. energy: 0.939 local terms energy: -172.956651 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -40.910 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -414.839716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.839716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839716 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.479 local terms energy: -154.733373 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -339.754904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.754904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.754904 (E_RNA) where: Base-Base interactions energy: -198.196 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.636 local terms energy: -140.923210 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -205.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025219 (E_RNA) where: Base-Base interactions energy: -88.375 where: short stacking energy: -56.266 Base-Backbone interact. energy: -1.048 local terms energy: -115.602086 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -0.008 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -707.576182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.576182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.576182 (E_RNA) where: Base-Base interactions energy: -476.231 where: short stacking energy: -221.954 Base-Backbone interact. energy: 0.188 local terms energy: -231.532906 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -697.394314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.394314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.394314 (E_RNA) where: Base-Base interactions energy: -473.423 where: short stacking energy: -207.125 Base-Backbone interact. energy: -1.283 local terms energy: -222.689119 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -63.072 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -664.689912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.689912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.689912 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -196.259 Base-Backbone interact. energy: -0.623 local terms energy: -213.983415 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -644.221345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.221345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221345 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -179.410 Base-Backbone interact. energy: 0.898 local terms energy: -198.907434 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -580.514169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514169 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -177.940 Base-Backbone interact. energy: -0.249 local terms energy: -206.000583 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -56.040 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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -561.051748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051748 (E_RNA) where: Base-Base interactions energy: -372.009 where: short stacking energy: -171.382 Base-Backbone interact. energy: -1.225 local terms energy: -187.817069 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -440.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947053 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.189 local terms energy: -167.594755 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -383.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941185 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -112.135 Base-Backbone interact. energy: -1.131 local terms energy: -140.801022 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.016 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -329.329612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329612 (E_RNA) where: Base-Base interactions energy: -185.611 where: short stacking energy: -84.518 Base-Backbone interact. energy: 2.292 local terms energy: -146.010447 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -179.846257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.846257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.846257 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.902 local terms energy: -121.349101 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 5.279 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -697.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.786051 (E_RNA) where: Base-Base interactions energy: -458.456 where: short stacking energy: -230.562 Base-Backbone interact. energy: 0.017 local terms energy: -239.347585 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -685.895082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.895082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.895082 (E_RNA) where: Base-Base interactions energy: -463.118 where: short stacking energy: -207.810 Base-Backbone interact. energy: -0.686 local terms energy: -222.091596 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -63.035 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -660.008098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.008098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.008098 (E_RNA) where: Base-Base interactions energy: -452.802 where: short stacking energy: -198.509 Base-Backbone interact. energy: -1.368 local terms energy: -205.837278 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -642.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.643133 (E_RNA) where: Base-Base interactions energy: -457.421 where: short stacking energy: -182.792 Base-Backbone interact. energy: -1.440 local terms energy: -183.782134 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.236 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.812458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812458 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -184.595 Base-Backbone interact. energy: -0.200 local terms energy: -192.685040 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -47.226 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: 226 Temperature: 1.150000 Total energy: -570.260408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260408 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.608 local terms energy: -174.570946 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -471.805612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.805612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.805612 (E_RNA) where: Base-Base interactions energy: -303.723 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.740 local terms energy: -167.341905 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -362.233696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.233696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.233696 (E_RNA) where: Base-Base interactions energy: -205.394 where: short stacking energy: -92.883 Base-Backbone interact. energy: -1.573 local terms energy: -155.266818 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -13.738 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -303.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524297 (E_RNA) where: Base-Base interactions energy: -154.511 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.350 local terms energy: -148.663909 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -185.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.249937 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.475 local terms energy: -127.098743 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -704.070897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.070897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.070897 (E_RNA) where: Base-Base interactions energy: -465.993 where: short stacking energy: -215.672 Base-Backbone interact. energy: -2.013 local terms energy: -236.065392 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -675.681151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.681151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.681151 (E_RNA) where: Base-Base interactions energy: -462.633 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.501 local terms energy: -212.546963 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -669.829554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.829554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.829554 (E_RNA) where: Base-Base interactions energy: -462.678 where: short stacking energy: -201.885 Base-Backbone interact. energy: -1.540 local terms energy: -205.611384 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -653.669669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.669669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.669669 (E_RNA) where: Base-Base interactions energy: -460.027 where: short stacking energy: -198.177 Base-Backbone interact. energy: -1.650 local terms energy: -191.992737 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -50.070 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183321 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.456 local terms energy: -186.990373 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -587.508960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508960 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.064 local terms energy: -187.224600 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -54.454 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -434.851049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.851049 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.105 local terms energy: -164.837115 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -380.382561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.382561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.382561 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.796 local terms energy: -132.574331 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -11.325 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -314.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.330673 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.393 local terms energy: -137.478520 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -16.062 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -193.826865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.826865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.826865 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -69.220 Base-Backbone interact. energy: -1.354 local terms energy: -122.692988 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.554 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -697.085126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.085126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.085126 (E_RNA) where: Base-Base interactions energy: -473.730 where: short stacking energy: -205.499 Base-Backbone interact. energy: -0.476 local terms energy: -222.878924 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -28.845 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -706.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.111855 (E_RNA) where: Base-Base interactions energy: -475.959 where: short stacking energy: -229.047 Base-Backbone interact. energy: -1.213 local terms energy: -228.940357 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -651.705745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.705745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.705745 (E_RNA) where: Base-Base interactions energy: -456.714 where: short stacking energy: -191.215 Base-Backbone interact. energy: -0.975 local terms energy: -194.016349 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -655.053892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.053892 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -206.008 Base-Backbone interact. energy: 0.861 local terms energy: -204.584581 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -579.769412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769412 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -166.779 Base-Backbone interact. energy: -1.786 local terms energy: -192.097662 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -558.010480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010480 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -155.744 Base-Backbone interact. energy: 0.533 local terms energy: -200.541465 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -458.579378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.579378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.579378 (E_RNA) where: Base-Base interactions energy: -301.355 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.392 local terms energy: -156.832347 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -367.181460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.181460 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -106.076 Base-Backbone interact. energy: -1.032 local terms energy: -151.257016 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -301.449131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449131 (E_RNA) where: Base-Base interactions energy: -184.542 where: short stacking energy: -92.490 Base-Backbone interact. energy: 3.000 local terms energy: -119.907180 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -170.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.401463 (E_RNA) where: Base-Base interactions energy: -56.118 where: short stacking energy: -51.874 Base-Backbone interact. energy: 0.087 local terms energy: -114.370322 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: 6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -704.768496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.768496 (E_RNA) where: Base-Base interactions energy: -480.602 where: short stacking energy: -203.858 Base-Backbone interact. energy: -0.557 local terms energy: -223.610018 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -682.936587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.936587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.936587 (E_RNA) where: Base-Base interactions energy: -457.437 where: short stacking energy: -211.402 Base-Backbone interact. energy: -0.234 local terms energy: -225.265343 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -67.262 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: 229 Temperature: 1.000000 Total energy: -648.274066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.274066 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -190.442 Base-Backbone interact. energy: -0.049 local terms energy: -200.593402 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.792 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -651.466317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.466317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.466317 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.490 local terms energy: -200.936870 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -56.652 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -560.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035933 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -180.461 Base-Backbone interact. energy: -3.537 local terms energy: -181.546958 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -535.894123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.894123 (E_RNA) where: Base-Base interactions energy: -359.896 where: short stacking energy: -156.623 Base-Backbone interact. energy: 0.424 local terms energy: -176.421502 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -446.273413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.273413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273413 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -121.200 Base-Backbone interact. energy: 1.052 local terms energy: -146.870016 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -355.959243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.959243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.959243 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.668 local terms energy: -139.196935 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -309.126254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.126254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126254 (E_RNA) where: Base-Base interactions energy: -169.480 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.200 local terms energy: -139.446507 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -204.019428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.019428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.019428 (E_RNA) where: Base-Base interactions energy: -97.534 where: short stacking energy: -53.613 Base-Backbone interact. energy: 0.479 local terms energy: -106.964489 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -697.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.308974 (E_RNA) where: Base-Base interactions energy: -478.197 where: short stacking energy: -199.629 Base-Backbone interact. energy: 0.181 local terms energy: -219.292737 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -679.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.554838 (E_RNA) where: Base-Base interactions energy: -464.699 where: short stacking energy: -208.075 Base-Backbone interact. energy: -0.904 local terms energy: -213.951791 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -640.996115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.996115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.996115 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -186.985 Base-Backbone interact. energy: -0.463 local terms energy: -213.336166 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -643.960612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.960612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960612 (E_RNA) where: Base-Base interactions energy: -464.476 where: short stacking energy: -200.507 Base-Backbone interact. energy: 2.764 local terms energy: -182.248642 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -561.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672595 (E_RNA) where: Base-Base interactions energy: -361.915 where: short stacking energy: -178.927 Base-Backbone interact. energy: -0.522 local terms energy: -199.236326 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.701559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.701559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701559 (E_RNA) where: Base-Base interactions energy: -376.349 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.708 local terms energy: -189.644323 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -46.902 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -415.520993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.520993 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -135.500 Base-Backbone interact. energy: 3.124 local terms energy: -154.552065 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -354.703876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703876 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -111.697 Base-Backbone interact. energy: -1.713 local terms energy: -142.444534 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -19.898 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -305.345817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.345817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.345817 (E_RNA) where: Base-Base interactions energy: -151.896 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.353 local terms energy: -153.096608 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -13.088 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -203.420198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.420198 (E_RNA) where: Base-Base interactions energy: -65.906 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.245 local terms energy: -137.268928 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -708.165359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.165359 (E_RNA) where: Base-Base interactions energy: -483.448 where: short stacking energy: -210.112 Base-Backbone interact. energy: -0.751 local terms energy: -223.965697 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -61.611 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -684.599814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.599814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.599814 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -214.416 Base-Backbone interact. energy: -0.048 local terms energy: -225.576003 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -68.780 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -646.377561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.377561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.377561 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -192.789 Base-Backbone interact. energy: -0.710 local terms energy: -205.288371 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -634.052767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.052767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.052767 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -185.146 Base-Backbone interact. energy: -0.537 local terms energy: -191.787699 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -582.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726935 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.418 local terms energy: -199.482988 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -32.183 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -559.914735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914735 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -161.745 Base-Backbone interact. energy: -1.958 local terms energy: -196.292343 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -48.966 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -401.992337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.992337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992337 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.386 local terms energy: -166.269146 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -377.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721127 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -117.174 Base-Backbone interact. energy: 0.348 local terms energy: -149.723195 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -17.388 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -300.694381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.694381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.694381 (E_RNA) where: Base-Base interactions energy: -169.733 where: short stacking energy: -86.868 Base-Backbone interact. energy: 1.741 local terms energy: -132.701965 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -200.064682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.064682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.064682 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -57.252 Base-Backbone interact. energy: 0.814 local terms energy: -130.705352 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -708.854400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.854400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.854400 (E_RNA) where: Base-Base interactions energy: -492.062 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.509 local terms energy: -216.283418 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -62.871 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: 232 Temperature: 0.950000 Total energy: -684.178600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.178600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.178600 (E_RNA) where: Base-Base interactions energy: -471.104 where: short stacking energy: -218.606 Base-Backbone interact. energy: -1.543 local terms energy: -211.532547 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -67.122 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: 232 Temperature: 1.000000 Total energy: -650.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.011571 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -199.132 Base-Backbone interact. energy: -0.028 local terms energy: -205.207321 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -52.960 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -643.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738186 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -202.876 Base-Backbone interact. energy: -0.375 local terms energy: -208.674999 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.529 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -590.619570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619570 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -188.038 Base-Backbone interact. energy: -0.982 local terms energy: -193.357949 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -57.718 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564043 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.120 local terms energy: -185.786298 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -23.400 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -376.708641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.708641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.708641 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.394 local terms energy: -141.987331 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -26.980 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -350.126053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.126053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.126053 (E_RNA) where: Base-Base interactions energy: -204.034 where: short stacking energy: -108.390 Base-Backbone interact. energy: -1.347 local terms energy: -144.745581 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -304.358626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.358626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.358626 (E_RNA) where: Base-Base interactions energy: -170.725 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.378 local terms energy: -133.255359 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -191.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.025450 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.731 local terms energy: -116.422339 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -7.045 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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -721.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.083616 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -209.981 Base-Backbone interact. energy: -0.021 local terms energy: -225.868904 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -668.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.150743 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -198.691 Base-Backbone interact. energy: -0.111 local terms energy: -219.682727 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -669.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.390003 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -201.684 Base-Backbone interact. energy: -0.134 local terms energy: -218.314642 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -66.202 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -635.390969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.390969 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -183.828 Base-Backbone interact. energy: -1.002 local terms energy: -206.660086 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -57.490 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -575.523275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523275 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.333 local terms energy: -179.714017 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -536.571411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571411 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.597 local terms energy: -179.773663 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -386.569122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569122 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.686 local terms energy: -152.782924 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -340.151775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.151775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.151775 (E_RNA) where: Base-Base interactions energy: -215.223 where: short stacking energy: -113.684 Base-Backbone interact. energy: -1.008 local terms energy: -123.920855 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -293.071625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.071625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071625 (E_RNA) where: Base-Base interactions energy: -168.107 where: short stacking energy: -88.659 Base-Backbone interact. energy: 1.137 local terms energy: -126.102114 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -191.799465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799465 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -59.391 Base-Backbone interact. energy: 0.287 local terms energy: -113.309139 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -689.018930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.018930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.018930 (E_RNA) where: Base-Base interactions energy: -461.002 where: short stacking energy: -205.237 Base-Backbone interact. energy: -0.471 local terms energy: -227.545267 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -670.780524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.780524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.780524 (E_RNA) where: Base-Base interactions energy: -461.401 where: short stacking energy: -210.208 Base-Backbone interact. energy: 0.051 local terms energy: -209.429713 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -59.035 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -672.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.368374 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -209.827 Base-Backbone interact. energy: -0.056 local terms energy: -223.494955 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -645.468450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.468450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468450 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -191.559 Base-Backbone interact. energy: -0.174 local terms energy: -197.730149 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -550.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524135 (E_RNA) where: Base-Base interactions energy: -342.244 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.542 local terms energy: -207.737759 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -536.718503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718503 (E_RNA) where: Base-Base interactions energy: -353.641 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.323 local terms energy: -182.755061 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -388.013461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.013461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013461 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -109.592 Base-Backbone interact. energy: -1.048 local terms energy: -150.530185 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -324.724900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724900 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -97.643 Base-Backbone interact. energy: 3.646 local terms energy: -149.407479 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -288.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.346283 (E_RNA) where: Base-Base interactions energy: -147.212 where: short stacking energy: -77.190 Base-Backbone interact. energy: 0.490 local terms energy: -141.624745 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -195.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.739475 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -61.271 Base-Backbone interact. energy: -1.370 local terms energy: -121.915639 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -6.727 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -686.063396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.063396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.063396 (E_RNA) where: Base-Base interactions energy: -466.096 where: short stacking energy: -208.462 Base-Backbone interact. energy: -0.311 local terms energy: -219.655747 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -65.328 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: 235 Temperature: 0.950000 Total energy: -694.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.192593 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -212.079 Base-Backbone interact. energy: -0.067 local terms energy: -229.977049 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -67.088 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -664.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.802644 (E_RNA) where: Base-Base interactions energy: -460.217 where: short stacking energy: -218.898 Base-Backbone interact. energy: -0.395 local terms energy: -204.190188 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -27.491 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -660.321351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.321351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.321351 (E_RNA) where: Base-Base interactions energy: -466.654 where: short stacking energy: -206.010 Base-Backbone interact. energy: -0.676 local terms energy: -192.990699 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -51.488 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -569.298482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298482 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.016 local terms energy: -207.414623 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.280945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280945 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -147.396 Base-Backbone interact. energy: -1.387 local terms energy: -185.640200 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -398.967865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.967865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.967865 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.683 local terms energy: -154.342956 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -322.053445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.053445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.053445 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -99.741 Base-Backbone interact. energy: -0.603 local terms energy: -142.162338 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -22.248 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -310.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.261782 (E_RNA) where: Base-Base interactions energy: -170.868 where: short stacking energy: -96.299 Base-Backbone interact. energy: 0.946 local terms energy: -140.340122 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -185.397687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.397687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.397687 (E_RNA) where: Base-Base interactions energy: -82.495 where: short stacking energy: -70.438 Base-Backbone interact. energy: -0.656 local terms energy: -102.246651 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -705.468002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.468002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.468002 (E_RNA) where: Base-Base interactions energy: -475.024 where: short stacking energy: -222.152 Base-Backbone interact. energy: -1.146 local terms energy: -229.297831 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -31.408 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -685.898606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.898606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.898606 (E_RNA) where: Base-Base interactions energy: -468.273 where: short stacking energy: -207.003 Base-Backbone interact. energy: 0.240 local terms energy: -217.865349 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -667.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.559212 (E_RNA) where: Base-Base interactions energy: -463.339 where: short stacking energy: -200.261 Base-Backbone interact. energy: -0.657 local terms energy: -203.562794 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -649.853335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.853335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.853335 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.168 local terms energy: -221.807640 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -575.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914174 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -179.163 Base-Backbone interact. energy: 0.045 local terms energy: -204.306147 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -566.146132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146132 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.683 local terms energy: -171.121175 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -339.623560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.623560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.623560 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.516 local terms energy: -141.491093 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -359.854781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.854781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854781 (E_RNA) where: Base-Base interactions energy: -227.002 where: short stacking energy: -99.523 Base-Backbone interact. energy: 1.184 local terms energy: -134.036981 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -358.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.216624 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -98.314 Base-Backbone interact. energy: -1.044 local terms energy: -153.978965 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -212.196465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.196465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.196465 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -51.626 Base-Backbone interact. energy: 1.806 local terms energy: -135.208806 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -700.879362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.879362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.879362 (E_RNA) where: Base-Base interactions energy: -481.646 where: short stacking energy: -213.801 Base-Backbone interact. energy: -2.052 local terms energy: -217.180621 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -69.118 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: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -680.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.982911 (E_RNA) where: Base-Base interactions energy: -465.033 where: short stacking energy: -193.339 Base-Backbone interact. energy: -0.274 local terms energy: -215.676110 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -628.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.254092 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.383 local terms energy: -195.859201 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -652.385312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.385312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.385312 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.281 local terms energy: -219.396660 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -55.256 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -557.281469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281469 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.699 local terms energy: -191.883776 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -564.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830040 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -177.302 Base-Backbone interact. energy: -2.171 local terms energy: -185.720980 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -330.010994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.010994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.010994 (E_RNA) where: Base-Base interactions energy: -192.461 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.652 local terms energy: -136.898304 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -18.623 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -366.213336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.213336 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -111.117 Base-Backbone interact. energy: 1.423 local terms energy: -154.652740 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -349.320408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.320408 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -105.474 Base-Backbone interact. energy: 2.870 local terms energy: -143.821022 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.448 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -186.848138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.848138 (E_RNA) where: Base-Base interactions energy: -79.904 where: short stacking energy: -50.623 Base-Backbone interact. energy: 1.997 local terms energy: -108.941425 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -692.713860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.713860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.713860 (E_RNA) where: Base-Base interactions energy: -464.180 where: short stacking energy: -201.086 Base-Backbone interact. energy: -1.681 local terms energy: -226.852854 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -698.970003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.970003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.970003 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.729 local terms energy: -230.840493 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -647.858353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.858353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.858353 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -197.461 Base-Backbone interact. energy: -0.517 local terms energy: -207.687139 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -57.819 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -649.037017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.037017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.037017 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -187.345 Base-Backbone interact. energy: -1.418 local terms energy: -206.245181 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -567.646649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646649 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.476 local terms energy: -168.166776 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -498.284666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.284666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284666 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.118 local terms energy: -166.936150 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -390.147902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.147902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.147902 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -104.654 Base-Backbone interact. energy: 2.229 local terms energy: -159.171210 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -318.240352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.240352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.240352 (E_RNA) where: Base-Base interactions energy: -210.580 where: short stacking energy: -111.858 Base-Backbone interact. energy: -1.619 local terms energy: -106.042141 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -311.618350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.618350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.618350 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.304 local terms energy: -138.373361 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -20.185 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -167.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835451 (E_RNA) where: Base-Base interactions energy: -58.764 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.834 local terms energy: -108.237691 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: 10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -701.877175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.877175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.877175 (E_RNA) where: Base-Base interactions energy: -494.393 where: short stacking energy: -207.903 Base-Backbone interact. energy: -0.830 local terms energy: -206.654828 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -65.012 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: 239 Temperature: 0.950000 Total energy: -697.438682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.438682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.438682 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -218.627 Base-Backbone interact. energy: -1.182 local terms energy: -234.605714 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -637.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.246996 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -205.441 Base-Backbone interact. energy: 0.494 local terms energy: -196.777033 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -58.204 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -636.501860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.501860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.501860 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -178.303 Base-Backbone interact. energy: -0.813 local terms energy: -205.694737 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -579.851595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851595 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.907 local terms energy: -192.267489 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -540.533752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.533752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.533752 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -166.476 Base-Backbone interact. energy: -1.139 local terms energy: -185.774588 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -416.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.439791 (E_RNA) where: Base-Base interactions energy: -265.338 where: short stacking energy: -130.999 Base-Backbone interact. energy: 1.116 local terms energy: -152.217574 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -323.171824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.171824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171824 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -86.320 Base-Backbone interact. energy: 0.736 local terms energy: -143.648899 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -284.416174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.416174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.416174 (E_RNA) where: Base-Base interactions energy: -166.315 where: short stacking energy: -80.979 Base-Backbone interact. energy: -1.467 local terms energy: -116.633824 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -12.372 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -187.755126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.755126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.755126 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -70.029 Base-Backbone interact. energy: 1.921 local terms energy: -110.178207 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -696.619220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.619220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.619220 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -196.646 Base-Backbone interact. energy: 0.990 local terms energy: -203.968221 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -690.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.334456 (E_RNA) where: Base-Base interactions energy: -459.851 where: short stacking energy: -210.109 Base-Backbone interact. energy: -0.175 local terms energy: -230.308605 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -653.554805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.554805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.554805 (E_RNA) where: Base-Base interactions energy: -455.728 where: short stacking energy: -201.460 Base-Backbone interact. energy: -0.898 local terms energy: -196.928646 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -50.984 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: 240 Temperature: 1.050000 Total energy: -623.729456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.729456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.729456 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -178.058 Base-Backbone interact. energy: -0.449 local terms energy: -204.101611 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -571.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860846 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.405 local terms energy: -176.227081 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.655 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -548.409744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409744 (E_RNA) where: Base-Base interactions energy: -363.873 where: short stacking energy: -155.339 Base-Backbone interact. energy: -1.783 local terms energy: -182.753920 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -410.205687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.205687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.205687 (E_RNA) where: Base-Base interactions energy: -236.328 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.222 local terms energy: -173.654789 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -327.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.447458 (E_RNA) where: Base-Base interactions energy: -179.919 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.202 local terms energy: -147.326994 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -291.088595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.088595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.088595 (E_RNA) where: Base-Base interactions energy: -159.353 where: short stacking energy: -73.562 Base-Backbone interact. energy: -3.057 local terms energy: -128.678525 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: 6.500 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -203.732124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.732124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.732124 (E_RNA) where: Base-Base interactions energy: -77.555 where: short stacking energy: -65.006 Base-Backbone interact. energy: -0.416 local terms energy: -125.761029 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -689.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.822265 (E_RNA) where: Base-Base interactions energy: -474.520 where: short stacking energy: -210.169 Base-Backbone interact. energy: -0.263 local terms energy: -215.038577 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -60.828 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -685.094154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.094154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.094154 (E_RNA) where: Base-Base interactions energy: -467.366 where: short stacking energy: -213.473 Base-Backbone interact. energy: 0.426 local terms energy: -218.154460 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -648.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.638885 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -187.045 Base-Backbone interact. energy: -0.400 local terms energy: -202.674570 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.922 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -628.098368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.098368 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -184.971 Base-Backbone interact. energy: 1.053 local terms energy: -200.474673 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -54.175 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -585.248051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248051 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.373 local terms energy: -204.062098 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -541.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229534 (E_RNA) where: Base-Base interactions energy: -346.029 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.451 local terms energy: -194.749993 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -377.924822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924822 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.284 local terms energy: -150.795223 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -8.054 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -318.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073285 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -102.210 Base-Backbone interact. energy: -1.180 local terms energy: -126.535878 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -21.750 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -313.025118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.025118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025118 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.725 local terms energy: -119.956835 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -177.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.444674 (E_RNA) where: Base-Base interactions energy: -61.161 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.538 local terms energy: -115.745949 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -702.287411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.287411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.287411 (E_RNA) where: Base-Base interactions energy: -488.231 where: short stacking energy: -212.729 Base-Backbone interact. energy: 0.799 local terms energy: -214.855857 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -64.740 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: 242 Temperature: 0.950000 Total energy: -674.830342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.830342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.830342 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -220.177 Base-Backbone interact. energy: -1.204 local terms energy: -217.321371 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -643.113829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.113829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.113829 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.476 local terms energy: -205.182563 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -28.617 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -634.226163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.226163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.226163 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -186.088 Base-Backbone interact. energy: -1.437 local terms energy: -183.416664 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -600.087995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087995 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -187.574 Base-Backbone interact. energy: -0.645 local terms energy: -194.796741 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.632 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: 242 Temperature: 1.150000 Total energy: -535.073484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.073484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073484 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -166.982 Base-Backbone interact. energy: -1.307 local terms energy: -181.866520 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -394.644415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.644415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.644415 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -128.847 Base-Backbone interact. energy: 0.780 local terms energy: -148.055000 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -338.933800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.933800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.933800 (E_RNA) where: Base-Base interactions energy: -189.491 where: short stacking energy: -107.677 Base-Backbone interact. energy: -1.524 local terms energy: -147.918562 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -325.106684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.106684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.106684 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.844 local terms energy: -123.719800 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -14.779 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -185.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.015061 (E_RNA) where: Base-Base interactions energy: -78.681 where: short stacking energy: -60.686 Base-Backbone interact. energy: 5.673 local terms energy: -112.006776 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: 2.843 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -701.676011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.676011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.676011 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -199.689 Base-Backbone interact. energy: -0.894 local terms energy: -222.002443 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -689.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.040641 (E_RNA) where: Base-Base interactions energy: -459.663 where: short stacking energy: -218.659 Base-Backbone interact. energy: -1.132 local terms energy: -228.244856 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -663.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.179265 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -204.861 Base-Backbone interact. energy: 0.572 local terms energy: -220.640538 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -61.881 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -615.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079355 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -185.424 Base-Backbone interact. energy: -0.886 local terms energy: -197.434547 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -56.155 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -613.842733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.842733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842733 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -171.648 Base-Backbone interact. energy: -1.651 local terms energy: -191.516695 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -563.647901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647901 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.773 local terms energy: -183.521135 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.319 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -439.301885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.301885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.301885 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.439 local terms energy: -161.372198 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -21.074 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -343.317418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.317418 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.251 local terms energy: -148.647967 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.880 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: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -323.280933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.280933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.280933 (E_RNA) where: Base-Base interactions energy: -180.639 where: short stacking energy: -82.062 Base-Backbone interact. energy: -1.856 local terms energy: -140.786575 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -3.096 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -205.455394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.455394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.455394 (E_RNA) where: Base-Base interactions energy: -86.732 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.503 local terms energy: -118.220198 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -1.904 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -695.870811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.870811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.870811 (E_RNA) where: Base-Base interactions energy: -470.569 where: short stacking energy: -229.037 Base-Backbone interact. energy: -0.671 local terms energy: -224.630289 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -70.178 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -711.560698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.560698 (E_RNA) where: Base-Base interactions energy: -475.174 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.846 local terms energy: -235.540670 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -660.034007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.034007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.034007 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.026 local terms energy: -193.340727 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -627.396465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.396465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.396465 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -191.797 Base-Backbone interact. energy: -0.115 local terms energy: -207.010969 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -29.510 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -599.212858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212858 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -178.064 Base-Backbone interact. energy: 0.119 local terms energy: -171.458738 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -536.114941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.114941 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.123 local terms energy: -190.351084 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -38.390 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -450.604106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.604106 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.673 local terms energy: -162.678180 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -38.749 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -322.322737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322737 (E_RNA) where: Base-Base interactions energy: -181.115 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.658 local terms energy: -140.550004 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -28.924 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -334.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.843280 (E_RNA) where: Base-Base interactions energy: -192.166 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.583 local terms energy: -142.093832 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -277.272141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.272141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.272141 (E_RNA) where: Base-Base interactions energy: -164.662 where: short stacking energy: -73.641 Base-Backbone interact. energy: 1.139 local terms energy: -113.748846 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -3.170 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -701.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.647097 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.427 local terms energy: -230.777550 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -70.604 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -692.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.639464 (E_RNA) where: Base-Base interactions energy: -482.108 where: short stacking energy: -207.056 Base-Backbone interact. energy: 0.246 local terms energy: -210.776763 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -59.626 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -672.832665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.832665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.832665 (E_RNA) where: Base-Base interactions energy: -451.045 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.303 local terms energy: -221.484760 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -62.059 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -626.957734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.957734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957734 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -180.475 Base-Backbone interact. energy: -0.333 local terms energy: -202.855780 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -605.724826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724826 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.913 local terms energy: -198.612487 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -568.399469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399469 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.476 local terms energy: -198.178789 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -443.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.033840 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.169 local terms energy: -176.891366 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -26.347 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -347.129269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.129269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129269 (E_RNA) where: Base-Base interactions energy: -200.933 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.596 local terms energy: -145.600086 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -19.709 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -318.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580092 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -81.094 Base-Backbone interact. energy: 0.899 local terms energy: -132.610217 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -10.752 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -300.129508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.129508 (E_RNA) where: Base-Base interactions energy: -166.792 where: short stacking energy: -71.823 Base-Backbone interact. energy: -1.111 local terms energy: -132.227072 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -692.857016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.857016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.857016 (E_RNA) where: Base-Base interactions energy: -474.982 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.657 local terms energy: -217.218393 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -699.980707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.980707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.980707 (E_RNA) where: Base-Base interactions energy: -473.520 where: short stacking energy: -217.729 Base-Backbone interact. energy: 1.397 local terms energy: -227.858049 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -34.989 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -661.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.449216 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -191.639 Base-Backbone interact. energy: -1.947 local terms energy: -214.975707 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -636.025305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.025305 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.579 local terms energy: -193.516085 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -593.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663151 (E_RNA) where: Base-Base interactions energy: -385.816 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.630 local terms energy: -207.217775 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -54.480 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -547.285070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285070 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.382 local terms energy: -181.064190 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.476 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -438.589340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.589340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589340 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -136.108 Base-Backbone interact. energy: -1.784 local terms energy: -166.434245 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -336.950629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.950629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.950629 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.530 local terms energy: -134.670161 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -310.377290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.377290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.377290 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -93.513 Base-Backbone interact. energy: 2.077 local terms energy: -134.793221 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -278.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.440235 (E_RNA) where: Base-Base interactions energy: -160.361 where: short stacking energy: -102.458 Base-Backbone interact. energy: 0.032 local terms energy: -118.110980 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -693.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.618953 (E_RNA) where: Base-Base interactions energy: -468.193 where: short stacking energy: -207.138 Base-Backbone interact. energy: 0.001 local terms energy: -225.427073 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -673.304572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.304572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.304572 (E_RNA) where: Base-Base interactions energy: -475.757 where: short stacking energy: -221.698 Base-Backbone interact. energy: -0.068 local terms energy: -197.478742 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -62.860 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -682.498448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.498448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.498448 (E_RNA) where: Base-Base interactions energy: -455.563 where: short stacking energy: -215.216 Base-Backbone interact. energy: 0.046 local terms energy: -226.981435 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -637.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.149147 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -188.047 Base-Backbone interact. energy: -2.371 local terms energy: -202.552183 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -51.372 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -580.410730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410730 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.563 local terms energy: -203.364163 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -551.685773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685773 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.670 local terms energy: -179.130051 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -419.593547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.593547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.593547 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -141.208 Base-Backbone interact. energy: 0.372 local terms energy: -147.890703 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -319.566366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.566366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.566366 (E_RNA) where: Base-Base interactions energy: -172.386 where: short stacking energy: -101.328 Base-Backbone interact. energy: 0.091 local terms energy: -147.271517 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -332.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507281 (E_RNA) where: Base-Base interactions energy: -195.567 where: short stacking energy: -99.840 Base-Backbone interact. energy: -1.466 local terms energy: -135.474808 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -282.638281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.638281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.638281 (E_RNA) where: Base-Base interactions energy: -149.454 where: short stacking energy: -74.602 Base-Backbone interact. energy: -1.087 local terms energy: -132.098064 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -678.715202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.715202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.715202 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -204.378 Base-Backbone interact. energy: -0.399 local terms energy: -229.478181 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -691.402576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.402576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.402576 (E_RNA) where: Base-Base interactions energy: -472.651 where: short stacking energy: -202.893 Base-Backbone interact. energy: -0.748 local terms energy: -218.003354 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -62.088 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -645.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.811565 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -191.161 Base-Backbone interact. energy: -0.944 local terms energy: -211.555559 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -659.938880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.938880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.938880 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -218.088 Base-Backbone interact. energy: -0.094 local terms energy: -215.644031 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -568.218631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218631 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -162.436 Base-Backbone interact. energy: -1.342 local terms energy: -189.728659 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -557.058994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058994 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -154.027 Base-Backbone interact. energy: 2.087 local terms energy: -173.752273 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -37.500 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -446.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.771341 (E_RNA) where: Base-Base interactions energy: -284.624 where: short stacking energy: -134.294 Base-Backbone interact. energy: 0.640 local terms energy: -162.787353 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -23.520 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -317.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.527431 (E_RNA) where: Base-Base interactions energy: -172.215 where: short stacking energy: -94.441 Base-Backbone interact. energy: -1.272 local terms energy: -144.039820 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -304.688540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.688540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.688540 (E_RNA) where: Base-Base interactions energy: -172.751 where: short stacking energy: -83.604 Base-Backbone interact. energy: 0.458 local terms energy: -132.394830 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -326.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.997527 (E_RNA) where: Base-Base interactions energy: -203.833 where: short stacking energy: -104.913 Base-Backbone interact. energy: -1.205 local terms energy: -121.959787 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -674.784730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.784730 (E_RNA) where: Base-Base interactions energy: -470.777 where: short stacking energy: -203.796 Base-Backbone interact. energy: -1.244 local terms energy: -202.763574 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -683.488864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.488864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.488864 (E_RNA) where: Base-Base interactions energy: -473.493 where: short stacking energy: -196.706 Base-Backbone interact. energy: -0.638 local terms energy: -209.357630 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -659.233332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.233332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233332 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -197.134 Base-Backbone interact. energy: -1.337 local terms energy: -213.829851 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -642.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184787 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -186.305 Base-Backbone interact. energy: -0.767 local terms energy: -226.543637 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -562.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945600 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -157.015 Base-Backbone interact. energy: 1.315 local terms energy: -167.999781 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -36.921 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -558.719285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719285 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -163.558 Base-Backbone interact. energy: 1.683 local terms energy: -182.823017 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.509 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -432.457643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.457643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.457643 (E_RNA) where: Base-Base interactions energy: -268.852 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.609 local terms energy: -162.996460 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -341.291091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.291091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291091 (E_RNA) where: Base-Base interactions energy: -201.467 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.276 local terms energy: -139.548253 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -14.211 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: 249 Temperature: 1.300000 Total energy: -295.188451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.188451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.188451 (E_RNA) where: Base-Base interactions energy: -167.446 where: short stacking energy: -78.272 Base-Backbone interact. energy: -1.246 local terms energy: -126.496751 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -17.145 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -268.643749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.643749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.643749 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.637 local terms energy: -123.982174 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -9.867 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -679.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744696 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -206.915 Base-Backbone interact. energy: 0.375 local terms energy: -206.885980 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -681.761822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.761822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.761822 (E_RNA) where: Base-Base interactions energy: -463.593 where: short stacking energy: -197.906 Base-Backbone interact. energy: 0.482 local terms energy: -218.651279 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -65.513 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -656.993847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.993847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.993847 (E_RNA) where: Base-Base interactions energy: -450.266 where: short stacking energy: -206.301 Base-Backbone interact. energy: -1.254 local terms energy: -205.474009 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -630.107089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.107089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.107089 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -197.586 Base-Backbone interact. energy: -0.330 local terms energy: -179.386224 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -573.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756257 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.301 local terms energy: -173.801244 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -23.197 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -560.238302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238302 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -164.093 Base-Backbone interact. energy: 1.090 local terms energy: -169.465791 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.578 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -443.543283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543283 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -134.496 Base-Backbone interact. energy: 0.521 local terms energy: -177.493610 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -315.294050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.294050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294050 (E_RNA) where: Base-Base interactions energy: -163.584 where: short stacking energy: -87.719 Base-Backbone interact. energy: 0.494 local terms energy: -152.203524 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -299.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017854 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.027 local terms energy: -133.849060 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -273.783665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.783665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.783665 (E_RNA) where: Base-Base interactions energy: -128.732 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.415 local terms energy: -143.636365 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -8.038 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -687.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.538453 (E_RNA) where: Base-Base interactions energy: -482.051 where: short stacking energy: -212.027 Base-Backbone interact. energy: -0.380 local terms energy: -205.107393 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -52.665 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -695.378325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.378325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.378325 (E_RNA) where: Base-Base interactions energy: -481.821 where: short stacking energy: -200.284 Base-Backbone interact. energy: -0.725 local terms energy: -212.832338 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -60.141 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -646.374806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.374806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.374806 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -196.248 Base-Backbone interact. energy: -0.689 local terms energy: -209.716573 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -605.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081580 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -170.494 Base-Backbone interact. energy: 0.011 local terms energy: -204.844977 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.999 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -583.730832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730832 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -167.988 Base-Backbone interact. energy: 0.220 local terms energy: -181.734176 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.988081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988081 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.226 local terms energy: -197.444417 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -445.129594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.129594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.129594 (E_RNA) where: Base-Base interactions energy: -269.269 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.437 local terms energy: -175.423995 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -355.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.060750 (E_RNA) where: Base-Base interactions energy: -211.415 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.654 local terms energy: -142.991731 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -266.528406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.528406 (E_RNA) where: Base-Base interactions energy: -154.841 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.795 local terms energy: -110.892827 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -13.400 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -261.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263091 (E_RNA) where: Base-Base interactions energy: -121.447 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.738 local terms energy: -139.078341 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -711.713245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.713245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713245 (E_RNA) where: Base-Base interactions energy: -477.593 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.363 local terms energy: -233.757404 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -66.869 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: 252 Temperature: 0.950000 Total energy: -677.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.578328 (E_RNA) where: Base-Base interactions energy: -466.897 where: short stacking energy: -202.022 Base-Backbone interact. energy: -1.221 local terms energy: -209.460200 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -57.277 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -668.330336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.330336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.330336 (E_RNA) where: Base-Base interactions energy: -468.699 where: short stacking energy: -206.697 Base-Backbone interact. energy: -0.180 local terms energy: -199.451471 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -657.497893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.497893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.497893 (E_RNA) where: Base-Base interactions energy: -448.857 where: short stacking energy: -191.353 Base-Backbone interact. energy: 1.026 local terms energy: -209.666792 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -33.787 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.093757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093757 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -169.554 Base-Backbone interact. energy: -1.301 local terms energy: -183.459543 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -584.321314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321314 (E_RNA) where: Base-Base interactions energy: -388.903 where: short stacking energy: -173.686 Base-Backbone interact. energy: -1.942 local terms energy: -193.476306 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -430.484741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.484741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484741 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -148.325 Base-Backbone interact. energy: -2.536 local terms energy: -171.594578 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -420.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.984154 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -137.506 Base-Backbone interact. energy: -0.002 local terms energy: -161.461518 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -298.516427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.516427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.516427 (E_RNA) where: Base-Base interactions energy: -151.889 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.299 local terms energy: -146.328099 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -268.440500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.440500 (E_RNA) where: Base-Base interactions energy: -136.363 where: short stacking energy: -79.723 Base-Backbone interact. energy: -0.541 local terms energy: -131.536245 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -709.748203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.748203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.748203 (E_RNA) where: Base-Base interactions energy: -481.016 where: short stacking energy: -201.681 Base-Backbone interact. energy: -1.003 local terms energy: -227.729088 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -62.756 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -676.002100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.002100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.002100 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -193.554 Base-Backbone interact. energy: 0.190 local terms energy: -227.495011 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -657.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.973189 (E_RNA) where: Base-Base interactions energy: -454.525 where: short stacking energy: -197.395 Base-Backbone interact. energy: -0.003 local terms energy: -203.446020 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -677.616262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.616262 (E_RNA) where: Base-Base interactions energy: -468.925 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.164 local terms energy: -208.527448 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.435960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435960 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.721 local terms energy: -173.777836 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -576.671922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671922 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -165.334 Base-Backbone interact. energy: 1.485 local terms energy: -176.641527 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -46.065 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: 253 Temperature: 1.200000 Total energy: -414.190024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.190024 (E_RNA) where: Base-Base interactions energy: -249.605 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.406 local terms energy: -164.179118 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -28.672 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -415.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.945709 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -124.051 Base-Backbone interact. energy: 2.209 local terms energy: -164.371748 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -259.879682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.879682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.879682 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.386 local terms energy: -131.118256 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -9.359 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -277.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.464244 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -58.677 Base-Backbone interact. energy: -1.171 local terms energy: -130.889812 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.550 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -706.996572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.996572 (E_RNA) where: Base-Base interactions energy: -480.522 where: short stacking energy: -204.841 Base-Backbone interact. energy: 0.048 local terms energy: -226.521898 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -668.705007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.705007 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -213.164 Base-Backbone interact. energy: -0.770 local terms energy: -200.439670 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -703.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.534044 (E_RNA) where: Base-Base interactions energy: -476.943 where: short stacking energy: -215.632 Base-Backbone interact. energy: 0.093 local terms energy: -226.684164 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -625.372795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.372795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.372795 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -197.220 Base-Backbone interact. energy: -0.446 local terms energy: -178.328062 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -594.104473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104473 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -167.135 Base-Backbone interact. energy: 0.219 local terms energy: -190.475690 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -568.678447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678447 (E_RNA) where: Base-Base interactions energy: -371.981 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.228 local terms energy: -196.468716 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -451.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.891272 (E_RNA) where: Base-Base interactions energy: -280.101 where: short stacking energy: -131.390 Base-Backbone interact. energy: -1.661 local terms energy: -170.129693 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -433.173976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.173976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173976 (E_RNA) where: Base-Base interactions energy: -267.984 where: short stacking energy: -132.449 Base-Backbone interact. energy: 2.004 local terms energy: -167.193574 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -289.009165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.009165 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -79.002 Base-Backbone interact. energy: 2.587 local terms energy: -133.268179 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -305.431786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.431786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.431786 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.728 local terms energy: -135.264066 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -692.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.519818 (E_RNA) where: Base-Base interactions energy: -479.818 where: short stacking energy: -199.786 Base-Backbone interact. energy: -0.045 local terms energy: -212.656117 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -64.284 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -719.007734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.007734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.007734 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -217.659 Base-Backbone interact. energy: 0.486 local terms energy: -229.488853 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -68.514 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -665.783004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.783004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.783004 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -198.551 Base-Backbone interact. energy: -0.628 local terms energy: -218.197647 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -54.025 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -630.497629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.497629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.497629 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -183.765 Base-Backbone interact. energy: 1.565 local terms energy: -185.641258 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -45.078 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -562.839376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839376 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.380 local terms energy: -195.220809 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -564.121596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121596 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -168.798 Base-Backbone interact. energy: -1.813 local terms energy: -183.141628 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -461.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.725772 (E_RNA) where: Base-Base interactions energy: -295.977 where: short stacking energy: -140.690 Base-Backbone interact. energy: 0.905 local terms energy: -166.653172 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -34.882 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -408.174849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174849 (E_RNA) where: Base-Base interactions energy: -268.563 where: short stacking energy: -136.483 Base-Backbone interact. energy: 0.836 local terms energy: -140.447437 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -13.647 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -292.454192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.454192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.454192 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.404 local terms energy: -120.696807 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -10.305 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -332.587533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.587533 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -89.529 Base-Backbone interact. energy: 2.051 local terms energy: -107.535434 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -3.362 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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -729.916385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.916385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.916385 (E_RNA) where: Base-Base interactions energy: -502.937 where: short stacking energy: -214.595 Base-Backbone interact. energy: -0.718 local terms energy: -226.261374 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -69.560 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -689.616762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.616762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.616762 (E_RNA) where: Base-Base interactions energy: -477.228 where: short stacking energy: -192.522 Base-Backbone interact. energy: -0.833 local terms energy: -211.556353 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -670.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.290647 (E_RNA) where: Base-Base interactions energy: -469.784 where: short stacking energy: -198.244 Base-Backbone interact. energy: -0.257 local terms energy: -200.249834 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -31.912 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -646.192368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.192368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192368 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -193.812 Base-Backbone interact. energy: -0.147 local terms energy: -201.670782 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -597.799607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799607 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -191.673 Base-Backbone interact. energy: -1.153 local terms energy: -171.880800 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -551.699922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699922 (E_RNA) where: Base-Base interactions energy: -358.336 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.534 local terms energy: -192.830255 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -457.843906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843906 (E_RNA) where: Base-Base interactions energy: -289.857 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.469 local terms energy: -167.517896 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -382.141047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.141047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.141047 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.128 local terms energy: -152.195078 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -353.658207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.658207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.658207 (E_RNA) where: Base-Base interactions energy: -201.187 where: short stacking energy: -102.692 Base-Backbone interact. energy: -0.572 local terms energy: -151.899236 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -29.359 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -293.231358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.231358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.231358 (E_RNA) where: Base-Base interactions energy: -161.645 where: short stacking energy: -91.527 Base-Backbone interact. energy: -1.024 local terms energy: -130.561554 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -16.532 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -726.396986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.396986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.396986 (E_RNA) where: Base-Base interactions energy: -502.384 where: short stacking energy: -226.859 Base-Backbone interact. energy: -0.918 local terms energy: -223.095111 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -70.747 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -698.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.834979 (E_RNA) where: Base-Base interactions energy: -473.124 where: short stacking energy: -203.896 Base-Backbone interact. energy: -0.925 local terms energy: -224.786443 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -650.225241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.225241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.225241 (E_RNA) where: Base-Base interactions energy: -455.286 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.654 local terms energy: -194.284987 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -42.746 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -670.367234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.367234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.367234 (E_RNA) where: Base-Base interactions energy: -466.018 where: short stacking energy: -194.120 Base-Backbone interact. energy: 1.801 local terms energy: -206.150143 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.328547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328547 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -174.672 Base-Backbone interact. energy: -1.526 local terms energy: -194.358543 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -552.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783000 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -166.364 Base-Backbone interact. energy: -1.119 local terms energy: -178.569913 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -483.283849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283849 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.871 local terms energy: -167.532623 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -32.960 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -344.561976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.561976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.561976 (E_RNA) where: Base-Base interactions energy: -209.026 where: short stacking energy: -97.320 Base-Backbone interact. energy: 1.300 local terms energy: -136.835665 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -312.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.252710 (E_RNA) where: Base-Base interactions energy: -201.990 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.238 local terms energy: -110.024656 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: 3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -283.131868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.131868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131868 (E_RNA) where: Base-Base interactions energy: -165.286 where: short stacking energy: -78.210 Base-Backbone interact. energy: 3.910 local terms energy: -121.755823 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -696.994545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.994545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.994545 (E_RNA) where: Base-Base interactions energy: -467.158 where: short stacking energy: -208.019 Base-Backbone interact. energy: 0.262 local terms energy: -230.098485 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -63.892 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -722.180818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.180818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.180818 (E_RNA) where: Base-Base interactions energy: -504.419 where: short stacking energy: -214.575 Base-Backbone interact. energy: 0.782 local terms energy: -218.544017 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -652.667332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.667332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.667332 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -191.964 Base-Backbone interact. energy: -0.521 local terms energy: -202.573058 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -53.069 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -643.086042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.086042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.086042 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.545 local terms energy: -203.021847 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -56.050 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -590.607352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.607352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607352 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.471 local terms energy: -196.307873 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -579.193077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193077 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.316 local terms energy: -189.102763 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.143 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -456.986900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.986900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.986900 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.974 local terms energy: -161.965960 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -337.857487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.857487 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.250 local terms energy: -124.892162 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -376.628711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.628711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.628711 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -89.982 Base-Backbone interact. energy: -2.272 local terms energy: -132.094380 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -259.976998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.976998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.976998 (E_RNA) where: Base-Base interactions energy: -127.323 where: short stacking energy: -65.301 Base-Backbone interact. energy: -1.097 local terms energy: -131.556484 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -695.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.511243 (E_RNA) where: Base-Base interactions energy: -474.477 where: short stacking energy: -208.960 Base-Backbone interact. energy: -1.169 local terms energy: -219.865212 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -739.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.295766 (E_RNA) where: Base-Base interactions energy: -515.426 where: short stacking energy: -221.239 Base-Backbone interact. energy: -1.447 local terms energy: -222.423089 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -646.137051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.137051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.137051 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -184.626 Base-Backbone interact. energy: 0.908 local terms energy: -210.176782 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -34.313 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -655.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.204742 (E_RNA) where: Base-Base interactions energy: -453.848 where: short stacking energy: -195.723 Base-Backbone interact. energy: -0.382 local terms energy: -200.975149 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -55.941 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -589.183485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183485 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.580 local terms energy: -193.289243 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -566.841702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841702 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.800 local terms energy: -194.391506 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -422.544803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.544803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.544803 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -129.838 Base-Backbone interact. energy: 0.864 local terms energy: -164.038911 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -26.176 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -415.348259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.348259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.348259 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -130.020 Base-Backbone interact. energy: 0.423 local terms energy: -157.968311 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -22.161 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -328.254733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254733 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -78.889 Base-Backbone interact. energy: -1.032 local terms energy: -138.254925 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -283.373017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.373017 (E_RNA) where: Base-Base interactions energy: -153.496 where: short stacking energy: -80.489 Base-Backbone interact. energy: 0.086 local terms energy: -129.963717 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -10.421 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: 260 Temperature: 0.900000 Total energy: -728.342254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.342254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.342254 (E_RNA) where: Base-Base interactions energy: -510.413 where: short stacking energy: -228.947 Base-Backbone interact. energy: -1.287 local terms energy: -216.641414 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -679.506523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.506523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.506523 (E_RNA) where: Base-Base interactions energy: -451.953 where: short stacking energy: -206.990 Base-Backbone interact. energy: -1.024 local terms energy: -226.529528 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -670.249911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.249911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.249911 (E_RNA) where: Base-Base interactions energy: -454.784 where: short stacking energy: -198.697 Base-Backbone interact. energy: -0.116 local terms energy: -215.349848 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -632.534604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.534604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.534604 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -190.118 Base-Backbone interact. energy: -1.267 local terms energy: -188.468027 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -29.483 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.484783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484783 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -184.965 Base-Backbone interact. energy: -0.726 local terms energy: -197.386647 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -27.505 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -556.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661160 (E_RNA) where: Base-Base interactions energy: -375.787 where: short stacking energy: -169.550 Base-Backbone interact. energy: 0.596 local terms energy: -181.470531 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.207 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -453.843084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.843084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843084 (E_RNA) where: Base-Base interactions energy: -281.400 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.257 local terms energy: -172.185599 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -414.964723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.964723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.964723 (E_RNA) where: Base-Base interactions energy: -268.184 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.549 local terms energy: -146.232422 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -289.375050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.375050 (E_RNA) where: Base-Base interactions energy: -145.362 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.745 local terms energy: -143.268949 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -284.697559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.697559 (E_RNA) where: Base-Base interactions energy: -163.583 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.862 local terms energy: -120.252377 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -730.647263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.647263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.647263 (E_RNA) where: Base-Base interactions energy: -502.292 where: short stacking energy: -210.886 Base-Backbone interact. energy: -0.582 local terms energy: -227.773570 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -72.101 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -647.369960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.369960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.369960 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -192.496 Base-Backbone interact. energy: 0.018 local terms energy: -198.930697 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -45.564 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -662.453899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.453899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.453899 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -208.103 Base-Backbone interact. energy: -0.240 local terms energy: -217.372760 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -635.396134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.396134 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.531 local terms energy: -184.491124 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -602.109152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.109152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109152 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.107 local terms energy: -209.763007 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -536.141930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141930 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.500 local terms energy: -177.879222 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -44.390 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -462.519650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.519650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.519650 (E_RNA) where: Base-Base interactions energy: -299.285 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.638 local terms energy: -162.596579 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -388.886809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.886809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.886809 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.943 local terms energy: -151.002345 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -312.818576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.818576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.818576 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -78.334 Base-Backbone interact. energy: 3.571 local terms energy: -143.203644 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -6.361 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -286.364658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.364658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.364658 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.120 local terms energy: -133.454250 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -738.087145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.087145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.087145 (E_RNA) where: Base-Base interactions energy: -509.790 where: short stacking energy: -226.610 Base-Backbone interact. energy: -0.436 local terms energy: -227.861239 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -662.628545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.628545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.628545 (E_RNA) where: Base-Base interactions energy: -462.342 where: short stacking energy: -193.428 Base-Backbone interact. energy: -0.938 local terms energy: -199.348244 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -655.177154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.177154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.177154 (E_RNA) where: Base-Base interactions energy: -448.856 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.552 local terms energy: -205.769201 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -630.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.220535 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.253 local terms energy: -209.332888 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -54.364 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: 262 Temperature: 1.100000 Total energy: -608.982804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982804 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -194.419 Base-Backbone interact. energy: -1.238 local terms energy: -190.911350 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -58.554 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: 262 Temperature: 1.150000 Total energy: -551.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884246 (E_RNA) where: Base-Base interactions energy: -359.796 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.116 local terms energy: -191.972227 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -46.462 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -505.666414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.666414 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.350 local terms energy: -179.390607 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -372.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.220011 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.651 local terms energy: -135.402987 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -335.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.052982 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -97.849 Base-Backbone interact. energy: -0.161 local terms energy: -131.066907 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -14.149 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -285.009275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.009275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.009275 (E_RNA) where: Base-Base interactions energy: -139.764 where: short stacking energy: -75.343 Base-Backbone interact. energy: -2.150 local terms energy: -143.096139 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -735.508866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.508866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.508866 (E_RNA) where: Base-Base interactions energy: -509.335 where: short stacking energy: -221.043 Base-Backbone interact. energy: -2.185 local terms energy: -223.988986 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -65.969 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -679.793585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.793585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.793585 (E_RNA) where: Base-Base interactions energy: -457.981 where: short stacking energy: -201.710 Base-Backbone interact. energy: -0.031 local terms energy: -221.781491 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -30.866 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -666.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.250338 (E_RNA) where: Base-Base interactions energy: -447.189 where: short stacking energy: -192.850 Base-Backbone interact. energy: 1.009 local terms energy: -220.070397 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -59.031 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -642.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.100408 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.617 local terms energy: -210.272565 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -593.038788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038788 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -164.598 Base-Backbone interact. energy: -1.664 local terms energy: -189.047874 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -572.370901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370901 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -177.092 Base-Backbone interact. energy: -2.615 local terms energy: -177.636056 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -46.139 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -504.091477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091477 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.693 local terms energy: -179.493451 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -389.530987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.530987 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.996 local terms energy: -141.921734 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -299.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.508096 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -78.851 Base-Backbone interact. energy: 0.982 local terms energy: -141.606214 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -277.891208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.891208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.891208 (E_RNA) where: Base-Base interactions energy: -143.599 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.720 local terms energy: -133.573046 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -725.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.066894 (E_RNA) where: Base-Base interactions energy: -498.852 where: short stacking energy: -214.028 Base-Backbone interact. energy: -1.244 local terms energy: -224.971136 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -681.609611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.609611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.609611 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -197.530 Base-Backbone interact. energy: 2.585 local terms energy: -210.370503 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -640.756853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.756853 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -205.108 Base-Backbone interact. energy: -0.108 local terms energy: -212.214974 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -61.031 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -641.303212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.303212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.303212 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.579 local terms energy: -205.501944 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -52.596 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -595.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978457 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -182.543 Base-Backbone interact. energy: -0.093 local terms energy: -186.786357 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -56.711 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.109030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109030 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -161.528 Base-Backbone interact. energy: -1.582 local terms energy: -181.937742 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -512.451376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.451376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.451376 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -161.693 Base-Backbone interact. energy: 0.572 local terms energy: -165.958724 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -411.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.482577 (E_RNA) where: Base-Base interactions energy: -242.223 where: short stacking energy: -113.779 Base-Backbone interact. energy: 0.272 local terms energy: -169.530836 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -332.151675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151675 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -80.324 Base-Backbone interact. energy: 1.089 local terms energy: -126.754979 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -269.921931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.921931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.921931 (E_RNA) where: Base-Base interactions energy: -154.805 where: short stacking energy: -68.991 Base-Backbone interact. energy: 5.464 local terms energy: -120.580676 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -2.887 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -727.557496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.557496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.557496 (E_RNA) where: Base-Base interactions energy: -491.766 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.185 local terms energy: -235.606426 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -682.366456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.366456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.366456 (E_RNA) where: Base-Base interactions energy: -478.164 where: short stacking energy: -207.796 Base-Backbone interact. energy: -0.467 local terms energy: -203.735575 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -647.292364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.292364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.292364 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -191.450 Base-Backbone interact. energy: 0.614 local terms energy: -209.266059 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -642.221425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.221425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221425 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -189.542 Base-Backbone interact. energy: -0.036 local terms energy: -202.790822 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -53.036 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -570.231604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231604 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.477 local terms energy: -196.789859 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -579.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755384 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.111 local terms energy: -198.564119 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -530.395569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.395569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.395569 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.526 local terms energy: -186.144679 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -432.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.415749 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -129.230 Base-Backbone interact. energy: 2.548 local terms energy: -159.129175 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -329.705541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705541 (E_RNA) where: Base-Base interactions energy: -175.693 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.270 local terms energy: -153.742478 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -266.866635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.866635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.866635 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.238 local terms energy: -122.258867 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.718 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -726.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228446 (E_RNA) where: Base-Base interactions energy: -496.615 where: short stacking energy: -216.351 Base-Backbone interact. energy: -2.571 local terms energy: -227.042144 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -35.559 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -679.891431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.891431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.891431 (E_RNA) where: Base-Base interactions energy: -471.678 where: short stacking energy: -203.317 Base-Backbone interact. energy: -0.257 local terms energy: -207.956941 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -640.004396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.004396 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -194.658 Base-Backbone interact. energy: -0.263 local terms energy: -201.000558 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -638.960477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.960477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.960477 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -181.043 Base-Backbone interact. energy: 0.306 local terms energy: -206.439189 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -51.991 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -591.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723983 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.650 local terms energy: -204.920088 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -53.423 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: 266 Temperature: 1.150000 Total energy: -570.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185237 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -180.545 Base-Backbone interact. energy: -1.327 local terms energy: -188.451964 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -520.623126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623126 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.712 local terms energy: -185.372582 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -423.179702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.179702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.179702 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.132 local terms energy: -153.427762 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -25.951 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -310.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.686315 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.577 local terms energy: -133.319620 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -16.558 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -282.900590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.900590 (E_RNA) where: Base-Base interactions energy: -168.427 where: short stacking energy: -91.779 Base-Backbone interact. energy: 0.816 local terms energy: -115.290521 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -745.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.305733 (E_RNA) where: Base-Base interactions energy: -505.701 where: short stacking energy: -230.233 Base-Backbone interact. energy: -0.986 local terms energy: -238.619386 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -672.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.728667 (E_RNA) where: Base-Base interactions energy: -478.342 where: short stacking energy: -208.485 Base-Backbone interact. energy: -0.660 local terms energy: -193.726687 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.451 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -676.264857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.264857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.264857 (E_RNA) where: Base-Base interactions energy: -457.889 where: short stacking energy: -195.329 Base-Backbone interact. energy: -1.465 local terms energy: -216.911163 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -615.387131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387131 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -182.948 Base-Backbone interact. energy: -1.529 local terms energy: -202.715808 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -624.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.346346 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -184.437 Base-Backbone interact. energy: -0.380 local terms energy: -200.909232 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -578.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253741 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.779 local terms energy: -200.325234 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -484.161321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161321 (E_RNA) where: Base-Base interactions energy: -327.541 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.811 local terms energy: -155.808872 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -421.566817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566817 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.215 local terms energy: -161.538059 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -312.193152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.193152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.193152 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.949 local terms energy: -143.195014 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -259.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.994543 (E_RNA) where: Base-Base interactions energy: -125.325 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.927 local terms energy: -133.742860 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -6.158 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -744.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.790058 (E_RNA) where: Base-Base interactions energy: -509.203 where: short stacking energy: -222.719 Base-Backbone interact. energy: -0.431 local terms energy: -235.156125 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -661.032140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.032140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.032140 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -197.001 Base-Backbone interact. energy: -0.068 local terms energy: -220.897378 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -54.774 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -657.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.908121 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -196.696 Base-Backbone interact. energy: -0.678 local terms energy: -212.112261 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.471631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471631 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -181.584 Base-Backbone interact. energy: -0.160 local terms energy: -212.725757 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -625.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.943686 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -197.847 Base-Backbone interact. energy: 0.709 local terms energy: -199.494866 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.093 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -567.033392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033392 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.861 local terms energy: -180.838651 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -459.198661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198661 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.075 local terms energy: -161.864562 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -28.245 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -393.067708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.067708 (E_RNA) where: Base-Base interactions energy: -241.848 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.388 local terms energy: -150.831510 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -35.338 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -280.510923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.510923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.510923 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -94.153 Base-Backbone interact. energy: -1.157 local terms energy: -123.580863 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -289.344170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.344170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.344170 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.395 local terms energy: -136.681096 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -731.733989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.733989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.733989 (E_RNA) where: Base-Base interactions energy: -501.468 where: short stacking energy: -215.297 Base-Backbone interact. energy: -0.030 local terms energy: -230.235202 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -70.782 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -680.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.940056 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.239 local terms energy: -219.566385 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -665.088479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.088479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088479 (E_RNA) where: Base-Base interactions energy: -468.314 where: short stacking energy: -201.906 Base-Backbone interact. energy: 0.641 local terms energy: -197.415386 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.424 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -630.299676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.299676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.299676 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -201.020 Base-Backbone interact. energy: -0.414 local terms energy: -191.163053 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.984685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984685 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.654 local terms energy: -193.073267 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -48.968 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.539340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539340 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -176.798 Base-Backbone interact. energy: 0.483 local terms energy: -187.838481 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -454.160727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160727 (E_RNA) where: Base-Base interactions energy: -289.182 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.944 local terms energy: -164.034423 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -382.317894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.317894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.317894 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -113.364 Base-Backbone interact. energy: -0.888 local terms energy: -154.080074 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -18.000 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -299.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.602860 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -100.914 Base-Backbone interact. energy: 7.224 local terms energy: -133.466383 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -15.672 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -277.795478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.795478 (E_RNA) where: Base-Base interactions energy: -147.190 where: short stacking energy: -87.814 Base-Backbone interact. energy: 0.907 local terms energy: -131.511623 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -10.799 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: 270 Temperature: 0.900000 Total energy: -743.568991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.568991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.568991 (E_RNA) where: Base-Base interactions energy: -516.596 where: short stacking energy: -217.191 Base-Backbone interact. energy: -0.518 local terms energy: -226.454582 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -692.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.008590 (E_RNA) where: Base-Base interactions energy: -472.329 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.962 local terms energy: -218.717235 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -60.220 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -658.586804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.586804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.586804 (E_RNA) where: Base-Base interactions energy: -470.567 where: short stacking energy: -187.835 Base-Backbone interact. energy: 0.313 local terms energy: -188.332910 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -634.746898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.746898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.746898 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.598 local terms energy: -205.430779 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -594.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260046 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -182.723 Base-Backbone interact. energy: 6.530 local terms energy: -195.105824 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -597.734806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734806 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.453 local terms energy: -204.979420 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -506.908664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908664 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -151.966 Base-Backbone interact. energy: -1.246 local terms energy: -161.528686 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.751 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -372.750754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.750754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750754 (E_RNA) where: Base-Base interactions energy: -217.590 where: short stacking energy: -101.300 Base-Backbone interact. energy: 0.618 local terms energy: -155.779108 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -293.096462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.096462 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.748 local terms energy: -125.417162 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -10.897 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -296.914335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.914335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.914335 (E_RNA) where: Base-Base interactions energy: -169.160 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.302 local terms energy: -127.452520 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -740.154391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.154391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.154391 (E_RNA) where: Base-Base interactions energy: -516.774 where: short stacking energy: -221.284 Base-Backbone interact. energy: 0.121 local terms energy: -223.501596 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -699.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.168975 (E_RNA) where: Base-Base interactions energy: -481.084 where: short stacking energy: -206.720 Base-Backbone interact. energy: -1.131 local terms energy: -216.954633 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -37.871 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -668.818768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.818768 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -196.515 Base-Backbone interact. energy: -0.743 local terms energy: -221.999854 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -62.258 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -626.450488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.450488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.450488 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.454 local terms energy: -202.924340 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -52.049 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -573.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349643 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.271 local terms energy: -182.963669 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -599.983596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983596 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.580 local terms energy: -182.017919 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -493.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342801 (E_RNA) where: Base-Base interactions energy: -338.708 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.953 local terms energy: -153.682441 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -17.645 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -308.005314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.005314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.005314 (E_RNA) where: Base-Base interactions energy: -166.712 where: short stacking energy: -102.266 Base-Backbone interact. energy: -1.708 local terms energy: -139.585370 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -23.137 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -333.325798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.325798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.325798 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -110.330 Base-Backbone interact. energy: 0.654 local terms energy: -133.318471 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -286.348122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.348122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348122 (E_RNA) where: Base-Base interactions energy: -144.350 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.368 local terms energy: -141.630623 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -743.901124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.901124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.901124 (E_RNA) where: Base-Base interactions energy: -513.288 where: short stacking energy: -229.222 Base-Backbone interact. energy: -1.145 local terms energy: -229.467358 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -682.318874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.318874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.318874 (E_RNA) where: Base-Base interactions energy: -476.669 where: short stacking energy: -196.564 Base-Backbone interact. energy: -0.591 local terms energy: -205.059022 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -49.169 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -665.383781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.383781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.383781 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -190.770 Base-Backbone interact. energy: -1.367 local terms energy: -224.322477 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -60.959 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -615.207356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.207356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.207356 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -192.530 Base-Backbone interact. energy: -0.671 local terms energy: -208.509700 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -604.376282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.376282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376282 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.800 local terms energy: -180.111431 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -22.588 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -542.676040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676040 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -140.173 Base-Backbone interact. energy: 0.776 local terms energy: -170.533779 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -508.248135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.248135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.248135 (E_RNA) where: Base-Base interactions energy: -323.909 where: short stacking energy: -154.921 Base-Backbone interact. energy: 5.442 local terms energy: -189.780646 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -308.948663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948663 (E_RNA) where: Base-Base interactions energy: -178.027 where: short stacking energy: -87.154 Base-Backbone interact. energy: 2.191 local terms energy: -133.113028 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -9.762 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -325.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.210004 (E_RNA) where: Base-Base interactions energy: -181.936 where: short stacking energy: -83.498 Base-Backbone interact. energy: -1.024 local terms energy: -142.249455 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.993 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -280.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594813 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -82.762 Base-Backbone interact. energy: -1.097 local terms energy: -129.439216 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -742.173531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.173531 (E_RNA) where: Base-Base interactions energy: -510.562 where: short stacking energy: -217.386 Base-Backbone interact. energy: 0.344 local terms energy: -231.955543 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -680.301264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.301264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.301264 (E_RNA) where: Base-Base interactions energy: -476.908 where: short stacking energy: -201.819 Base-Backbone interact. energy: -0.975 local terms energy: -202.418982 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -667.055398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.055398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.055398 (E_RNA) where: Base-Base interactions energy: -454.256 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.733 local terms energy: -212.066738 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -621.620784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.620784 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -185.714 Base-Backbone interact. energy: -0.893 local terms energy: -201.035567 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -601.481595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481595 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -178.187 Base-Backbone interact. energy: -0.139 local terms energy: -201.054457 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -541.579006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579006 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -152.656 Base-Backbone interact. energy: -1.162 local terms energy: -195.602670 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -26.575 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -522.512094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512094 (E_RNA) where: Base-Base interactions energy: -343.996 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.573 local terms energy: -177.942918 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -30.639 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -354.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436262 (E_RNA) where: Base-Base interactions energy: -208.256 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.563 local terms energy: -145.617751 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -316.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024795 (E_RNA) where: Base-Base interactions energy: -174.356 where: short stacking energy: -86.331 Base-Backbone interact. energy: 1.237 local terms energy: -142.905111 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -10.383 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -298.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.542316 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.886 local terms energy: -138.479206 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -745.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.571838 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -219.738 Base-Backbone interact. energy: -1.421 local terms energy: -240.703529 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -678.306152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.306152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.306152 (E_RNA) where: Base-Base interactions energy: -463.934 where: short stacking energy: -199.206 Base-Backbone interact. energy: -0.904 local terms energy: -213.468448 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -47.584 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: 274 Temperature: 1.000000 Total energy: -645.711309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.711309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.711309 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -183.819 Base-Backbone interact. energy: 0.696 local terms energy: -213.412763 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -28.106 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -649.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924840 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.711 local terms energy: -209.409120 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -597.651965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651965 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -172.104 Base-Backbone interact. energy: 0.743 local terms energy: -193.735101 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -531.004278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004278 (E_RNA) where: Base-Base interactions energy: -356.221 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.190 local terms energy: -174.593655 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -40.038 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -499.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.194694 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.387 local terms energy: -171.769127 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -346.781652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.781652 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -112.781 Base-Backbone interact. energy: -1.526 local terms energy: -143.324821 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -272.394758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.394758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.394758 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.494 local terms energy: -121.147385 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -300.976624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.976624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.976624 (E_RNA) where: Base-Base interactions energy: -186.925 where: short stacking energy: -86.945 Base-Backbone interact. energy: 0.802 local terms energy: -114.853574 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -6.568 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -736.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.940482 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -226.908 Base-Backbone interact. energy: -2.435 local terms energy: -235.542029 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -680.989978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.989978 (E_RNA) where: Base-Base interactions energy: -463.414 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.241 local terms energy: -217.334434 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -630.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.608835 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -187.329 Base-Backbone interact. energy: -0.873 local terms energy: -203.189376 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -654.405882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.405882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.405882 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -192.196 Base-Backbone interact. energy: -1.114 local terms energy: -221.248643 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -584.944839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944839 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.616 local terms energy: -188.641650 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -534.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465709 (E_RNA) where: Base-Base interactions energy: -342.335 where: short stacking energy: -155.086 Base-Backbone interact. energy: -1.355 local terms energy: -190.775507 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -482.997922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.997922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997922 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -154.624 Base-Backbone interact. energy: 0.552 local terms energy: -165.858198 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -343.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.238912 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.375 local terms energy: -159.240410 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -34.604 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -278.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411672 (E_RNA) where: Base-Base interactions energy: -155.348 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.982 local terms energy: -122.082038 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -304.866823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866823 (E_RNA) where: Base-Base interactions energy: -185.505 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.747 local terms energy: -120.108503 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.679 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -751.983418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.983418 (E_RNA) where: Base-Base interactions energy: -516.996 where: short stacking energy: -224.622 Base-Backbone interact. energy: -0.221 local terms energy: -234.766355 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -685.846011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.846011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.846011 (E_RNA) where: Base-Base interactions energy: -474.172 where: short stacking energy: -196.665 Base-Backbone interact. energy: -1.336 local terms energy: -210.337839 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -666.854407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.854407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.854407 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -198.830 Base-Backbone interact. energy: -0.619 local terms energy: -215.526046 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -56.304 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -637.758301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.758301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.758301 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -197.002 Base-Backbone interact. energy: -0.162 local terms energy: -198.806723 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.224681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224681 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.116 local terms energy: -186.214036 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -567.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.120061 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -176.885 Base-Backbone interact. energy: 0.452 local terms energy: -193.624317 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.612 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -463.299050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.299050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.299050 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.752 local terms energy: -171.074310 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -39.886 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -353.348001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.348001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.348001 (E_RNA) where: Base-Base interactions energy: -196.812 where: short stacking energy: -119.083 Base-Backbone interact. energy: 6.621 local terms energy: -163.156697 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -23.591 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: 276 Temperature: 1.300000 Total energy: -307.707130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.707130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.707130 (E_RNA) where: Base-Base interactions energy: -183.919 where: short stacking energy: -87.772 Base-Backbone interact. energy: 2.208 local terms energy: -125.995873 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -293.428163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.428163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.428163 (E_RNA) where: Base-Base interactions energy: -168.021 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.122 local terms energy: -125.285102 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -747.343804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.343804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.343804 (E_RNA) where: Base-Base interactions energy: -521.524 where: short stacking energy: -233.323 Base-Backbone interact. energy: 0.464 local terms energy: -226.283598 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -671.294606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.294606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294606 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -209.856 Base-Backbone interact. energy: -0.458 local terms energy: -215.993199 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -664.734609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.734609 (E_RNA) where: Base-Base interactions energy: -454.868 where: short stacking energy: -193.457 Base-Backbone interact. energy: -0.593 local terms energy: -209.273103 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -28.854 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -636.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646501 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -193.108 Base-Backbone interact. energy: -0.128 local terms energy: -197.727478 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -574.066535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066535 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -168.977 Base-Backbone interact. energy: 0.942 local terms energy: -198.125541 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -540.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640245 (E_RNA) where: Base-Base interactions energy: -356.943 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.530 local terms energy: -183.166941 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -42.985 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -470.833721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833721 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.599 local terms energy: -142.334371 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -25.051 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -373.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.594228 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.417 local terms energy: -147.698809 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -325.264370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.264370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264370 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -111.222 Base-Backbone interact. energy: 1.149 local terms energy: -150.143066 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -286.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482448 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.460 local terms energy: -128.126228 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -759.453125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.453125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.453125 (E_RNA) where: Base-Base interactions energy: -534.009 where: short stacking energy: -225.234 Base-Backbone interact. energy: -0.319 local terms energy: -225.124809 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -662.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.099704 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -200.486 Base-Backbone interact. energy: 0.939 local terms energy: -215.272689 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -653.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.441032 (E_RNA) where: Base-Base interactions energy: -462.469 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.859 local terms energy: -190.112715 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -52.589 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: 278 Temperature: 1.050000 Total energy: -639.969606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.969606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969606 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -196.242 Base-Backbone interact. energy: -0.638 local terms energy: -185.748787 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -46.314 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -601.599718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599718 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.117 local terms energy: -198.366265 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -544.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533762 (E_RNA) where: Base-Base interactions energy: -349.784 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.731 local terms energy: -194.018396 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -465.724458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724458 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -150.882 Base-Backbone interact. energy: 2.081 local terms energy: -157.231141 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -361.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.879907 (E_RNA) where: Base-Base interactions energy: -211.742 where: short stacking energy: -117.292 Base-Backbone interact. energy: -1.337 local terms energy: -148.800457 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -322.890471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.890471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.890471 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.738 local terms energy: -152.291489 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -24.475 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -290.463270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.463270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.463270 (E_RNA) where: Base-Base interactions energy: -168.340 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.771 local terms energy: -121.351803 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -744.821459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.821459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.821459 (E_RNA) where: Base-Base interactions energy: -514.188 where: short stacking energy: -225.111 Base-Backbone interact. energy: -0.236 local terms energy: -230.397643 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -666.759421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.759421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.759421 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -201.590 Base-Backbone interact. energy: -0.370 local terms energy: -229.272859 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -674.592795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.592795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.592795 (E_RNA) where: Base-Base interactions energy: -462.956 where: short stacking energy: -203.575 Base-Backbone interact. energy: -1.217 local terms energy: -210.419923 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -631.393573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.393573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.393573 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -194.781 Base-Backbone interact. energy: -0.375 local terms energy: -203.705069 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.203221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203221 (E_RNA) where: Base-Base interactions energy: -384.669 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.322 local terms energy: -192.212182 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -554.360898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360898 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -171.134 Base-Backbone interact. energy: 0.234 local terms energy: -175.717045 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -40.061 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -535.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428789 (E_RNA) where: Base-Base interactions energy: -354.761 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.253 local terms energy: -180.414330 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -348.106393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.106393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.106393 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -115.270 Base-Backbone interact. energy: 0.498 local terms energy: -138.676319 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -312.036540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.036540 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -86.627 Base-Backbone interact. energy: -1.336 local terms energy: -142.036110 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -293.898562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.898562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.898562 (E_RNA) where: Base-Base interactions energy: -156.503 where: short stacking energy: -89.126 Base-Backbone interact. energy: -1.383 local terms energy: -136.013194 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -746.480467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.480467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.480467 (E_RNA) where: Base-Base interactions energy: -514.930 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.628 local terms energy: -230.922122 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -70.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -685.073752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.073752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.073752 (E_RNA) where: Base-Base interactions energy: -465.206 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.807 local terms energy: -219.060235 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -676.982117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.982117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.982117 (E_RNA) where: Base-Base interactions energy: -469.472 where: short stacking energy: -196.969 Base-Backbone interact. energy: -1.167 local terms energy: -206.342605 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -59.329 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: 280 Temperature: 1.050000 Total energy: -615.373443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.373443 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -183.869 Base-Backbone interact. energy: -1.997 local terms energy: -196.928200 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -56.440 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -563.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385668 (E_RNA) where: Base-Base interactions energy: -367.012 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.712 local terms energy: -195.661741 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -528.988492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988492 (E_RNA) where: Base-Base interactions energy: -349.758 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.260 local terms energy: -178.970392 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -530.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459974 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.112 local terms energy: -189.059746 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -44.311 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -380.946052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.946052 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.613 local terms energy: -153.415351 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -24.291 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -330.548265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.548265 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -101.245 Base-Backbone interact. energy: 1.790 local terms energy: -124.020384 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -9.180 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -301.191638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.191638 (E_RNA) where: Base-Base interactions energy: -185.663 where: short stacking energy: -83.784 Base-Backbone interact. energy: 0.178 local terms energy: -115.706058 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -4.354 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -727.455451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.455451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.455451 (E_RNA) where: Base-Base interactions energy: -507.420 where: short stacking energy: -209.827 Base-Backbone interact. energy: -0.155 local terms energy: -219.881123 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -63.844 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -673.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.542684 (E_RNA) where: Base-Base interactions energy: -463.733 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.378 local terms energy: -209.432214 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -656.425031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.425031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.425031 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -200.500 Base-Backbone interact. energy: -0.798 local terms energy: -217.503279 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -624.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850715 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -183.800 Base-Backbone interact. energy: -0.502 local terms energy: -200.217532 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -52.170 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -573.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049491 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -162.004 Base-Backbone interact. energy: -1.563 local terms energy: -195.037057 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -54.002 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -490.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.821162 (E_RNA) where: Base-Base interactions energy: -317.499 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.119 local terms energy: -173.203254 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -38.871 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: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -513.899108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899108 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.454 local terms energy: -184.687789 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -26.528 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -321.901281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.901281 (E_RNA) where: Base-Base interactions energy: -184.828 where: short stacking energy: -104.787 Base-Backbone interact. energy: -0.287 local terms energy: -136.785563 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.780 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -332.206767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.206767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.206767 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -98.147 Base-Backbone interact. energy: 1.848 local terms energy: -141.205120 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -324.764920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.764920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764920 (E_RNA) where: Base-Base interactions energy: -178.888 where: short stacking energy: -99.359 Base-Backbone interact. energy: -1.029 local terms energy: -144.847270 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -738.330166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.330166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.330166 (E_RNA) where: Base-Base interactions energy: -499.726 where: short stacking energy: -228.014 Base-Backbone interact. energy: -0.522 local terms energy: -238.082244 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -685.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.365295 (E_RNA) where: Base-Base interactions energy: -473.982 where: short stacking energy: -209.362 Base-Backbone interact. energy: 0.116 local terms energy: -211.499470 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -25.968 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -651.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447856 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -191.640 Base-Backbone interact. energy: -1.199 local terms energy: -203.631258 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -610.629462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.629462 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -176.472 Base-Backbone interact. energy: -1.666 local terms energy: -192.893746 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.106 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.986595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986595 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.887 local terms energy: -191.790879 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -491.846680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.846680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846680 (E_RNA) where: Base-Base interactions energy: -325.969 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.034 local terms energy: -165.844347 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -37.502 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: 282 Temperature: 1.200000 Total energy: -538.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572474 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -149.692 Base-Backbone interact. energy: -1.019 local terms energy: -182.253717 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -328.742619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.742619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.742619 (E_RNA) where: Base-Base interactions energy: -182.975 where: short stacking energy: -93.332 Base-Backbone interact. energy: -1.776 local terms energy: -143.992005 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -343.974423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974423 (E_RNA) where: Base-Base interactions energy: -188.690 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.546 local terms energy: -154.738684 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -314.481419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.481419 (E_RNA) where: Base-Base interactions energy: -175.953 where: short stacking energy: -90.857 Base-Backbone interact. energy: 2.461 local terms energy: -140.988626 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -731.856365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.856365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.856365 (E_RNA) where: Base-Base interactions energy: -510.838 where: short stacking energy: -217.231 Base-Backbone interact. energy: -0.643 local terms energy: -220.375312 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -686.678429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.678429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.678429 (E_RNA) where: Base-Base interactions energy: -471.514 where: short stacking energy: -204.028 Base-Backbone interact. energy: 0.235 local terms energy: -215.399843 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -679.720885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.720885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.720885 (E_RNA) where: Base-Base interactions energy: -465.450 where: short stacking energy: -213.422 Base-Backbone interact. energy: 1.144 local terms energy: -215.415614 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -617.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.034244 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.995 local terms energy: -197.899618 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -53.286 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -569.832173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832173 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -164.104 Base-Backbone interact. energy: -1.102 local terms energy: -177.230139 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -31.525 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -555.449979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449979 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.313 local terms energy: -161.568560 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -482.537555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537555 (E_RNA) where: Base-Base interactions energy: -310.565 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.775 local terms energy: -171.197394 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -35.816 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -327.795635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.795635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.795635 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.186 local terms energy: -151.671872 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -330.752598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752598 (E_RNA) where: Base-Base interactions energy: -197.432 where: short stacking energy: -118.065 Base-Backbone interact. energy: -1.482 local terms energy: -131.839117 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -336.326579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326579 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.696 local terms energy: -140.160219 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -12.990 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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -729.781558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.781558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.781558 (E_RNA) where: Base-Base interactions energy: -507.166 where: short stacking energy: -218.744 Base-Backbone interact. energy: -0.166 local terms energy: -222.449202 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -675.833838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.833838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.833838 (E_RNA) where: Base-Base interactions energy: -457.356 where: short stacking energy: -201.454 Base-Backbone interact. energy: -1.155 local terms energy: -217.322342 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -678.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.920029 (E_RNA) where: Base-Base interactions energy: -464.639 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.821 local terms energy: -213.460273 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -61.398 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -626.807084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.807084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807084 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -192.663 Base-Backbone interact. energy: -0.225 local terms energy: -197.284414 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -586.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008690 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -177.754 Base-Backbone interact. energy: -2.020 local terms energy: -179.428847 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -562.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644765 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.853 local terms energy: -180.949776 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -27.952 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -473.038180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.038180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.038180 (E_RNA) where: Base-Base interactions energy: -316.547 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.908 local terms energy: -155.583459 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -298.382793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382793 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -88.853 Base-Backbone interact. energy: -1.344 local terms energy: -124.671458 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -7.325 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: 284 Temperature: 1.300000 Total energy: -326.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.117196 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.906 local terms energy: -135.591342 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -308.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.007080 (E_RNA) where: Base-Base interactions energy: -169.259 where: short stacking energy: -77.588 Base-Backbone interact. energy: 0.487 local terms energy: -139.235054 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -9.693 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -733.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.959411 (E_RNA) where: Base-Base interactions energy: -507.286 where: short stacking energy: -222.303 Base-Backbone interact. energy: -0.817 local terms energy: -225.856559 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -28.961 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -684.054685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.054685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.054685 (E_RNA) where: Base-Base interactions energy: -475.246 where: short stacking energy: -197.208 Base-Backbone interact. energy: 0.253 local terms energy: -209.061389 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -656.227020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.227020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.227020 (E_RNA) where: Base-Base interactions energy: -455.441 where: short stacking energy: -202.228 Base-Backbone interact. energy: -0.219 local terms energy: -200.566986 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -58.811 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -614.730080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.730080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730080 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -178.323 Base-Backbone interact. energy: -1.183 local terms energy: -190.907413 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -45.959 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: 285 Temperature: 1.100000 Total energy: -589.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544659 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -182.637 Base-Backbone interact. energy: 2.430 local terms energy: -182.903431 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -42.852 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -550.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468758 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.410 local terms energy: -180.788501 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -18.435 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -515.136723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.136723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.136723 (E_RNA) where: Base-Base interactions energy: -347.525 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.402 local terms energy: -167.209919 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -376.414263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.414263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.414263 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.834 local terms energy: -155.070903 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -27.607 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -303.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179661 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -92.062 Base-Backbone interact. energy: 0.898 local terms energy: -151.282300 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -10.864 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -315.642723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.642723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.642723 (E_RNA) where: Base-Base interactions energy: -203.260 where: short stacking energy: -88.122 Base-Backbone interact. energy: -0.269 local terms energy: -112.113286 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -736.820649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.820649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.820649 (E_RNA) where: Base-Base interactions energy: -512.206 where: short stacking energy: -224.328 Base-Backbone interact. energy: -0.675 local terms energy: -223.940317 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -32.440 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: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -681.918848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.918848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.918848 (E_RNA) where: Base-Base interactions energy: -467.741 where: short stacking energy: -212.836 Base-Backbone interact. energy: 0.066 local terms energy: -214.244370 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -62.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -674.773665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.773665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.773665 (E_RNA) where: Base-Base interactions energy: -467.868 where: short stacking energy: -197.382 Base-Backbone interact. energy: -0.745 local terms energy: -206.161353 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -58.790 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -599.736301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736301 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.878 local terms energy: -194.484107 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -595.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611262 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -173.487 Base-Backbone interact. energy: 1.006 local terms energy: -189.028238 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.425756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425756 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.634 local terms energy: -193.221490 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -29.514 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: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -486.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648706 (E_RNA) where: Base-Base interactions energy: -323.580 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.215 local terms energy: -162.853894 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -366.430342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.430342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.430342 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.390 local terms energy: -155.901892 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -349.789633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.789633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789633 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.489 local terms energy: -135.886884 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -274.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.854801 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.613 local terms energy: -117.792074 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -0.203 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -729.329130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.329130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.329130 (E_RNA) where: Base-Base interactions energy: -493.680 where: short stacking energy: -218.294 Base-Backbone interact. energy: -1.786 local terms energy: -233.863292 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -69.031 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -698.351694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.351694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.351694 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -227.213 Base-Backbone interact. energy: -0.517 local terms energy: -230.339831 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -67.847 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -675.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.299690 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -202.340 Base-Backbone interact. energy: 2.935 local terms energy: -218.387435 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -615.244241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.244241 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -179.919 Base-Backbone interact. energy: -0.770 local terms energy: -203.079758 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.428 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: 287 Temperature: 1.100000 Total energy: -586.195411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195411 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -160.835 Base-Backbone interact. energy: -1.027 local terms energy: -196.311315 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -41.485 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949725 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.401 local terms energy: -184.989734 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -460.257228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.257228 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.558 local terms energy: -150.506663 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -23.320 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -373.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863954 (E_RNA) where: Base-Base interactions energy: -214.069 where: short stacking energy: -118.241 Base-Backbone interact. energy: 0.696 local terms energy: -160.490631 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -352.769840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.769840 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.715 local terms energy: -144.831281 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -298.420426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.420426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.420426 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.170 local terms energy: -142.745848 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -746.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.950417 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -224.521 Base-Backbone interact. energy: -0.546 local terms energy: -229.041239 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -678.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.628661 (E_RNA) where: Base-Base interactions energy: -454.360 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.839 local terms energy: -223.429947 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -61.151 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: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -681.581128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.581128 (E_RNA) where: Base-Base interactions energy: -463.756 where: short stacking energy: -215.567 Base-Backbone interact. energy: -0.590 local terms energy: -217.235609 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -630.181668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.181668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.181668 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -178.792 Base-Backbone interact. energy: -1.626 local terms energy: -194.067281 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.059640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059640 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -168.274 Base-Backbone interact. energy: -1.439 local terms energy: -190.552747 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -576.039490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.039490 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.341 local terms energy: -180.613625 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -494.856606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856606 (E_RNA) where: Base-Base interactions energy: -304.733 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.724 local terms energy: -189.399764 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -38.267 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -369.346381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.346381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346381 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -82.197 Base-Backbone interact. energy: 1.801 local terms energy: -136.507519 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -366.979107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.979107 (E_RNA) where: Base-Base interactions energy: -214.622 where: short stacking energy: -111.288 Base-Backbone interact. energy: 0.207 local terms energy: -152.564916 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -299.023482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.023482 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.542 local terms energy: -127.076565 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -746.947752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.947752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.947752 (E_RNA) where: Base-Base interactions energy: -523.398 where: short stacking energy: -225.534 Base-Backbone interact. energy: -0.655 local terms energy: -222.895041 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -65.777 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -671.885813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.885813 (E_RNA) where: Base-Base interactions energy: -464.949 where: short stacking energy: -194.086 Base-Backbone interact. energy: -0.009 local terms energy: -206.927971 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -55.878 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -653.789720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.789720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.789720 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -200.594 Base-Backbone interact. energy: -1.085 local terms energy: -205.684425 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -23.060 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -624.635724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.635724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.635724 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -181.773 Base-Backbone interact. energy: -0.746 local terms energy: -194.163355 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -578.555593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555593 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -182.002 Base-Backbone interact. energy: -0.690 local terms energy: -183.610004 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.063 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -571.940138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940138 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.052 local terms energy: -191.238499 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -46.520 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -449.877253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.877253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877253 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -139.865 Base-Backbone interact. energy: 0.465 local terms energy: -153.389479 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -369.397515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.397515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.397515 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.467 local terms energy: -149.232706 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -350.372493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.372493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372493 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.628 local terms energy: -143.166279 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -21.125 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -286.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.783080 (E_RNA) where: Base-Base interactions energy: -165.781 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.359 local terms energy: -120.642511 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -6.393 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -738.862800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.862800 (E_RNA) where: Base-Base interactions energy: -508.644 where: short stacking energy: -236.620 Base-Backbone interact. energy: -0.822 local terms energy: -229.396444 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -35.476 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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -681.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.508081 (E_RNA) where: Base-Base interactions energy: -467.633 where: short stacking energy: -204.412 Base-Backbone interact. energy: -0.969 local terms energy: -212.905410 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -63.766 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -642.779168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.779168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.779168 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -182.985 Base-Backbone interact. energy: -0.078 local terms energy: -209.144540 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -59.819 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -647.780113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.780113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.780113 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -185.204 Base-Backbone interact. energy: -0.277 local terms energy: -199.017622 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -602.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671900 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -177.712 Base-Backbone interact. energy: 0.598 local terms energy: -207.502569 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -55.779 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -535.186446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186446 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -161.589 Base-Backbone interact. energy: 0.002 local terms energy: -180.707591 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -41.144 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -459.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.223970 (E_RNA) where: Base-Base interactions energy: -288.773 where: short stacking energy: -116.243 Base-Backbone interact. energy: 0.488 local terms energy: -170.939087 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -359.693509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.693509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.693509 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -102.989 Base-Backbone interact. energy: 0.998 local terms energy: -141.861841 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -353.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.427573 (E_RNA) where: Base-Base interactions energy: -209.079 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.117 local terms energy: -144.232208 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -267.524307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.524307 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -82.100 Base-Backbone interact. energy: -1.453 local terms energy: -106.346941 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -1.934 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -745.257281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.257281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.257281 (E_RNA) where: Base-Base interactions energy: -505.310 where: short stacking energy: -225.899 Base-Backbone interact. energy: -0.239 local terms energy: -239.707413 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -651.370696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.370696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.370696 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -180.833 Base-Backbone interact. energy: -0.470 local terms energy: -201.261625 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -57.054 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -658.981077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.981077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.981077 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -196.281 Base-Backbone interact. energy: -0.343 local terms energy: -220.636575 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -58.393 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -626.657626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.657626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657626 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -183.687 Base-Backbone interact. energy: -0.413 local terms energy: -197.344777 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -626.809288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.809288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.809288 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -197.120 Base-Backbone interact. energy: -0.553 local terms energy: -202.119484 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -563.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294970 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -166.567 Base-Backbone interact. energy: -1.635 local terms energy: -184.710222 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -446.641345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.641345 (E_RNA) where: Base-Base interactions energy: -281.499 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.649 local terms energy: -164.493875 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -349.433517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.433517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.433517 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.280 local terms energy: -137.496994 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -327.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979787 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.917 local terms energy: -133.898746 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -299.215398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.215398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215398 (E_RNA) where: Base-Base interactions energy: -180.504 where: short stacking energy: -90.352 Base-Backbone interact. energy: -2.218 local terms energy: -116.493593 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -747.118642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.118642 (E_RNA) where: Base-Base interactions energy: -505.656 where: short stacking energy: -216.893 Base-Backbone interact. energy: -1.055 local terms energy: -240.407740 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -68.858 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -674.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.218439 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -201.531 Base-Backbone interact. energy: -0.008 local terms energy: -229.710990 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -668.351289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.351289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.351289 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -201.332 Base-Backbone interact. energy: -2.110 local terms energy: -213.087872 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -628.139673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.139673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.139673 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.129 local terms energy: -202.804346 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.461112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461112 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.666 local terms energy: -191.602146 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -612.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748592 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.273 local terms energy: -198.414776 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -425.105664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.105664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105664 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.564 local terms energy: -159.996376 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -23.318 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -344.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.321637 (E_RNA) where: Base-Base interactions energy: -201.272 where: short stacking energy: -93.640 Base-Backbone interact. energy: 0.780 local terms energy: -143.829019 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -343.666489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666489 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -91.428 Base-Backbone interact. energy: -1.189 local terms energy: -139.802896 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -307.726668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.726668 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.961 local terms energy: -122.243270 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -741.111799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.111799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.111799 (E_RNA) where: Base-Base interactions energy: -504.716 where: short stacking energy: -225.164 Base-Backbone interact. energy: -1.457 local terms energy: -234.938785 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -71.365 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -683.501104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.501104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.501104 (E_RNA) where: Base-Base interactions energy: -451.411 where: short stacking energy: -193.535 Base-Backbone interact. energy: -0.835 local terms energy: -231.255319 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -657.295690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.295690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295690 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.518 local terms energy: -221.759741 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -62.751 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -605.790881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790881 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.621 local terms energy: -200.368441 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.075 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -592.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344052 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.579 local terms energy: -199.813309 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -631.420939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.420939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.420939 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -193.176 Base-Backbone interact. energy: -1.580 local terms energy: -192.745369 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -465.830651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.830651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830651 (E_RNA) where: Base-Base interactions energy: -288.044 where: short stacking energy: -141.727 Base-Backbone interact. energy: 0.511 local terms energy: -178.297653 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -38.341 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -355.550626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.550626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.550626 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.351 local terms energy: -153.798335 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -331.042051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.042051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.042051 (E_RNA) where: Base-Base interactions energy: -188.639 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.298 local terms energy: -142.105697 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -249.629085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.629085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.629085 (E_RNA) where: Base-Base interactions energy: -110.673 where: short stacking energy: -70.050 Base-Backbone interact. energy: 0.142 local terms energy: -139.098365 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -745.733593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.733593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.733593 (E_RNA) where: Base-Base interactions energy: -511.678 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.328 local terms energy: -233.727545 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -683.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.126632 (E_RNA) where: Base-Base interactions energy: -463.106 where: short stacking energy: -204.967 Base-Backbone interact. energy: -1.569 local terms energy: -218.451498 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -686.225710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.225710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.225710 (E_RNA) where: Base-Base interactions energy: -471.092 where: short stacking energy: -216.270 Base-Backbone interact. energy: -1.762 local terms energy: -213.371525 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -61.837 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -598.410154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410154 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.968 local terms energy: -182.591784 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -43.527 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -625.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.119641 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.444 local terms energy: -188.900692 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.131614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131614 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -179.009 Base-Backbone interact. energy: -0.320 local terms energy: -185.557727 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -461.868373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.868373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868373 (E_RNA) where: Base-Base interactions energy: -289.177 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.706 local terms energy: -171.984938 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -364.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.002217 (E_RNA) where: Base-Base interactions energy: -206.155 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.464 local terms energy: -157.383487 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -354.239302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.239302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.239302 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -106.880 Base-Backbone interact. energy: 1.052 local terms energy: -148.851517 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -271.377495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.377495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.377495 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.737 local terms energy: -126.295202 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -726.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.583898 (E_RNA) where: Base-Base interactions energy: -489.630 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.915 local terms energy: -236.039600 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -67.948 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -685.748156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.748156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.748156 (E_RNA) where: Base-Base interactions energy: -467.475 where: short stacking energy: -206.428 Base-Backbone interact. energy: 0.364 local terms energy: -218.637274 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -69.575 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -684.643362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643362 (E_RNA) where: Base-Base interactions energy: -475.942 where: short stacking energy: -216.107 Base-Backbone interact. energy: 0.645 local terms energy: -209.346188 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -58.199 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: 295 Temperature: 1.050000 Total energy: -652.520494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.520494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520494 (E_RNA) where: Base-Base interactions energy: -454.564 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.732 local terms energy: -197.224595 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.304 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -618.525579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.525579 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -186.607 Base-Backbone interact. energy: -0.530 local terms energy: -197.359070 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -602.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231136 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.233 local terms energy: -200.655211 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -456.208955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.208955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.208955 (E_RNA) where: Base-Base interactions energy: -305.581 where: short stacking energy: -130.535 Base-Backbone interact. energy: -1.076 local terms energy: -149.551184 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -29.651 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -361.386726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.386726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.386726 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -106.464 Base-Backbone interact. energy: 1.202 local terms energy: -160.751848 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -339.051031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051031 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -100.790 Base-Backbone interact. energy: 0.841 local terms energy: -136.959637 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -12.518 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -237.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.296763 (E_RNA) where: Base-Base interactions energy: -105.232 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.866 local terms energy: -131.198407 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -723.660656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.660656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.660656 (E_RNA) where: Base-Base interactions energy: -503.595 where: short stacking energy: -217.231 Base-Backbone interact. energy: -0.070 local terms energy: -219.995342 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -679.628024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.628024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.628024 (E_RNA) where: Base-Base interactions energy: -466.294 where: short stacking energy: -199.399 Base-Backbone interact. energy: -0.982 local terms energy: -212.351984 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -35.575 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -684.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.251293 (E_RNA) where: Base-Base interactions energy: -463.073 where: short stacking energy: -215.394 Base-Backbone interact. energy: -0.104 local terms energy: -221.074057 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -64.067 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -649.350576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.350576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.350576 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -192.068 Base-Backbone interact. energy: 0.194 local terms energy: -199.024136 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -52.766 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -590.186822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186822 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -184.011 Base-Backbone interact. energy: -0.847 local terms energy: -199.128713 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -33.940 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -599.120345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120345 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -178.660 Base-Backbone interact. energy: -0.188 local terms energy: -207.296943 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -453.695153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695153 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.751 local terms energy: -170.575827 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -357.144531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.144531 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -99.629 Base-Backbone interact. energy: 1.662 local terms energy: -151.062607 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -315.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.334765 (E_RNA) where: Base-Base interactions energy: -176.778 where: short stacking energy: -89.778 Base-Backbone interact. energy: 1.540 local terms energy: -140.096819 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -199.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.650344 (E_RNA) where: Base-Base interactions energy: -79.518 where: short stacking energy: -56.180 Base-Backbone interact. energy: 1.698 local terms energy: -121.830495 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -0.646 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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -735.339183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.339183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.339183 (E_RNA) where: Base-Base interactions energy: -514.811 where: short stacking energy: -225.185 Base-Backbone interact. energy: -0.912 local terms energy: -219.616317 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -70.376 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -688.944360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.944360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.944360 (E_RNA) where: Base-Base interactions energy: -477.006 where: short stacking energy: -219.712 Base-Backbone interact. energy: -0.031 local terms energy: -211.906932 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -662.519468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519468 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -194.596 Base-Backbone interact. energy: 0.884 local terms energy: -223.240068 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -643.727335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.727335 (E_RNA) where: Base-Base interactions energy: -458.580 where: short stacking energy: -183.523 Base-Backbone interact. energy: -0.204 local terms energy: -184.943943 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -600.096973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096973 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.426 local terms energy: -199.248759 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -613.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734984 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -193.417 Base-Backbone interact. energy: -0.022 local terms energy: -191.763833 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -56.853 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -458.088987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.088987 (E_RNA) where: Base-Base interactions energy: -289.477 where: short stacking energy: -138.451 Base-Backbone interact. energy: 0.839 local terms energy: -169.451323 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -346.371055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.371055 (E_RNA) where: Base-Base interactions energy: -210.886 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.060 local terms energy: -135.425312 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -354.169903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.169903 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.545 local terms energy: -140.562277 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -20.854 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -198.636966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.636966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.636966 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.616 local terms energy: -128.210536 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: 3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -773.708023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.708023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.708023 (E_RNA) where: Base-Base interactions energy: -530.687 where: short stacking energy: -226.941 Base-Backbone interact. energy: -1.206 local terms energy: -241.815013 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -69.881 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -700.096045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.096045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.096045 (E_RNA) where: Base-Base interactions energy: -479.533 where: short stacking energy: -214.488 Base-Backbone interact. energy: -0.620 local terms energy: -219.942650 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -659.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.065541 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -201.370 Base-Backbone interact. energy: 1.297 local terms energy: -208.488164 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -641.040803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.040803 (E_RNA) where: Base-Base interactions energy: -449.782 where: short stacking energy: -195.684 Base-Backbone interact. energy: -0.353 local terms energy: -190.905528 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -579.326590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326590 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -165.593 Base-Backbone interact. energy: 0.029 local terms energy: -182.354192 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -565.520747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520747 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.501 local terms energy: -192.045832 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -450.706842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706842 (E_RNA) where: Base-Base interactions energy: -281.708 where: short stacking energy: -127.668 Base-Backbone interact. energy: -0.522 local terms energy: -168.477662 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -359.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149831 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.393 local terms energy: -152.276030 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -18.707 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -302.724914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.724914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.724914 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -70.498 Base-Backbone interact. energy: -2.945 local terms energy: -139.594375 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -28.401 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -186.673666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.673666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.673666 (E_RNA) where: Base-Base interactions energy: -58.125 where: short stacking energy: -57.488 Base-Backbone interact. energy: 2.517 local terms energy: -131.065320 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -737.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.793440 (E_RNA) where: Base-Base interactions energy: -508.226 where: short stacking energy: -225.348 Base-Backbone interact. energy: -0.501 local terms energy: -229.066964 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -707.347780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.347780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.347780 (E_RNA) where: Base-Base interactions energy: -498.535 where: short stacking energy: -216.982 Base-Backbone interact. energy: 0.504 local terms energy: -209.316362 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -61.102 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -656.947807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947807 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -194.171 Base-Backbone interact. energy: -1.086 local terms energy: -209.499542 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -640.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.284417 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -179.499 Base-Backbone interact. energy: -0.378 local terms energy: -204.365199 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -44.383 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -586.930885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930885 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.564 local terms energy: -187.072245 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -557.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632347 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.495 local terms energy: -164.238375 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -21.410 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -472.946330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946330 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.915 local terms energy: -163.086419 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -341.250515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.250515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.250515 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.267 local terms energy: -150.118457 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -18.898 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -359.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.953437 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.495 local terms energy: -150.429384 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -26.657 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -189.272455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.272455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.272455 (E_RNA) where: Base-Base interactions energy: -57.413 where: short stacking energy: -51.864 Base-Backbone interact. energy: 1.383 local terms energy: -133.241713 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -748.006012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.006012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.006012 (E_RNA) where: Base-Base interactions energy: -513.027 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.804 local terms energy: -234.174701 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -67.882 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: 300 Temperature: 0.950000 Total energy: -695.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.073415 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.871 local terms energy: -221.416499 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -639.481206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.481206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.481206 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -204.889 Base-Backbone interact. energy: -0.776 local terms energy: -202.933892 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -634.052594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.052594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.052594 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -187.976 Base-Backbone interact. energy: 0.356 local terms energy: -197.140006 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -579.043819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043819 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.768 local terms energy: -181.699429 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707043 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.555 local terms energy: -194.896339 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -483.862276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.862276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.862276 (E_RNA) where: Base-Base interactions energy: -323.258 where: short stacking energy: -124.749 Base-Backbone interact. energy: -1.044 local terms energy: -159.560197 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -29.912 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -329.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099765 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.483 local terms energy: -150.227553 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -333.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718280 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -100.591 Base-Backbone interact. energy: -1.142 local terms energy: -138.233057 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -10.801 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -196.025555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.025555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.025555 (E_RNA) where: Base-Base interactions energy: -90.708 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.384 local terms energy: -104.933238 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: 5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -726.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.292463 (E_RNA) where: Base-Base interactions energy: -500.204 where: short stacking energy: -231.005 Base-Backbone interact. energy: -0.561 local terms energy: -225.527413 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -674.764438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.764438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.764438 (E_RNA) where: Base-Base interactions energy: -456.521 where: short stacking energy: -211.249 Base-Backbone interact. energy: -0.063 local terms energy: -218.179908 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -56.597 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -666.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.936652 (E_RNA) where: Base-Base interactions energy: -465.779 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.342 local terms energy: -200.816095 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -638.572605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.572605 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -182.280 Base-Backbone interact. energy: -0.643 local terms energy: -193.370967 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.560814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560814 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -175.234 Base-Backbone interact. energy: 0.402 local terms energy: -195.297170 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.218 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -506.305755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.305755 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -148.234 Base-Backbone interact. energy: -1.674 local terms energy: -176.064996 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -501.172574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.172574 (E_RNA) where: Base-Base interactions energy: -333.112 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.751 local terms energy: -167.309789 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -370.711652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.711652 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -103.599 Base-Backbone interact. energy: 0.039 local terms energy: -149.774009 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -317.341297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.341297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.341297 (E_RNA) where: Base-Base interactions energy: -195.036 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.678 local terms energy: -121.627122 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -177.170938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.170938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.170938 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -55.242 Base-Backbone interact. energy: 1.462 local terms energy: -110.258706 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: 9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -682.050456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.050456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.050456 (E_RNA) where: Base-Base interactions energy: -451.604 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.552 local terms energy: -229.894843 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -709.936363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.936363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.936363 (E_RNA) where: Base-Base interactions energy: -474.894 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.296 local terms energy: -234.746479 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -669.031858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.031858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.031858 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -194.875 Base-Backbone interact. energy: -0.226 local terms energy: -208.161317 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -635.588010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.588010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.588010 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -187.234 Base-Backbone interact. energy: -0.519 local terms energy: -194.424458 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -46.035 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -590.630400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630400 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -177.028 Base-Backbone interact. energy: 2.085 local terms energy: -180.196871 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -522.389603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.389603 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.775 local terms energy: -163.886692 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.446 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -458.090372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090372 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -138.512 Base-Backbone interact. energy: -1.561 local terms energy: -154.199771 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -357.471998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.471998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.471998 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.224 local terms energy: -151.956864 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -20.551 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -348.910908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.910908 (E_RNA) where: Base-Base interactions energy: -206.665 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.509 local terms energy: -141.736677 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -202.133605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.133605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133605 (E_RNA) where: Base-Base interactions energy: -110.697 where: short stacking energy: -59.370 Base-Backbone interact. energy: -1.239 local terms energy: -90.197912 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -681.439257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.439257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.439257 (E_RNA) where: Base-Base interactions energy: -457.448 where: short stacking energy: -213.240 Base-Backbone interact. energy: 0.291 local terms energy: -224.281658 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -713.874311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.874311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.874311 (E_RNA) where: Base-Base interactions energy: -491.014 where: short stacking energy: -222.823 Base-Backbone interact. energy: -0.805 local terms energy: -222.055401 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -654.244631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.244631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.244631 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -195.562 Base-Backbone interact. energy: -0.501 local terms energy: -213.425669 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -642.323421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.323421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.323421 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -188.904 Base-Backbone interact. energy: 2.227 local terms energy: -197.017717 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -567.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658239 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -158.502 Base-Backbone interact. energy: -1.679 local terms energy: -189.342609 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -483.966216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.966216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.966216 (E_RNA) where: Base-Base interactions energy: -311.239 where: short stacking energy: -132.379 Base-Backbone interact. energy: -1.061 local terms energy: -171.666321 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -464.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.314328 (E_RNA) where: Base-Base interactions energy: -295.498 where: short stacking energy: -122.841 Base-Backbone interact. energy: -1.237 local terms energy: -167.578986 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -373.827283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.827283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.827283 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.461 local terms energy: -150.969974 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -331.079665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.079665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.079665 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.302 local terms energy: -147.373800 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -11.619 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -205.546091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.546091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.546091 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -71.272 Base-Backbone interact. energy: 1.660 local terms energy: -111.143243 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -728.272071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.272071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.272071 (E_RNA) where: Base-Base interactions energy: -498.533 where: short stacking energy: -225.453 Base-Backbone interact. energy: -1.248 local terms energy: -228.490696 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -647.698683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.698683 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -188.329 Base-Backbone interact. energy: -0.171 local terms energy: -198.077694 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -658.933434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.933434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.933434 (E_RNA) where: Base-Base interactions energy: -455.776 where: short stacking energy: -194.751 Base-Backbone interact. energy: -1.074 local terms energy: -202.083639 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -28.749 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -650.491912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.491912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.491912 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -187.895 Base-Backbone interact. energy: -0.762 local terms energy: -212.046641 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -578.088300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088300 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.144 local terms energy: -200.763173 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -44.201 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -492.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.405912 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -126.944 Base-Backbone interact. energy: 1.828 local terms energy: -172.896726 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -439.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.891305 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -119.143 Base-Backbone interact. energy: -2.496 local terms energy: -165.598568 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -368.713362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.713362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.713362 (E_RNA) where: Base-Base interactions energy: -233.838 where: short stacking energy: -112.273 Base-Backbone interact. energy: -1.231 local terms energy: -133.643653 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -300.550828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.550828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.550828 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -85.130 Base-Backbone interact. energy: -2.817 local terms energy: -128.352471 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -194.709982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.709982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.709982 (E_RNA) where: Base-Base interactions energy: -72.031 where: short stacking energy: -64.087 Base-Backbone interact. energy: -0.096 local terms energy: -122.583068 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -721.181517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.181517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.181517 (E_RNA) where: Base-Base interactions energy: -490.568 where: short stacking energy: -211.493 Base-Backbone interact. energy: -1.373 local terms energy: -229.240119 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -68.205 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -658.213799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.213799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.213799 (E_RNA) where: Base-Base interactions energy: -469.027 where: short stacking energy: -196.557 Base-Backbone interact. energy: -0.723 local terms energy: -188.463798 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.052 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -655.596839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.596839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.596839 (E_RNA) where: Base-Base interactions energy: -461.431 where: short stacking energy: -200.758 Base-Backbone interact. energy: 2.335 local terms energy: -196.501001 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -55.439 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -661.300004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.300004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.300004 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.265 local terms energy: -213.110130 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -62.926 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -585.606790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606790 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.676 local terms energy: -184.674085 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -488.603017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603017 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -146.144 Base-Backbone interact. energy: 0.816 local terms energy: -180.745379 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -460.639472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639472 (E_RNA) where: Base-Base interactions energy: -305.794 where: short stacking energy: -135.385 Base-Backbone interact. energy: 0.325 local terms energy: -155.170836 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -29.002 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -287.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791684 (E_RNA) where: Base-Base interactions energy: -152.256 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.321 local terms energy: -135.214097 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -338.856448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.856448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856448 (E_RNA) where: Base-Base interactions energy: -209.388 where: short stacking energy: -91.086 Base-Backbone interact. energy: -1.014 local terms energy: -128.453629 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -190.711995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.711995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.711995 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.536 local terms energy: -118.918556 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: 6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -740.358247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.358247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.358247 (E_RNA) where: Base-Base interactions energy: -503.062 where: short stacking energy: -223.491 Base-Backbone interact. energy: -0.750 local terms energy: -236.547103 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -67.665 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: 306 Temperature: 0.950000 Total energy: -669.401046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.401046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.401046 (E_RNA) where: Base-Base interactions energy: -460.476 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.508 local terms energy: -208.416824 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -46.587 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: 306 Temperature: 1.000000 Total energy: -660.177183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.177183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177183 (E_RNA) where: Base-Base interactions energy: -461.266 where: short stacking energy: -193.577 Base-Backbone interact. energy: -0.961 local terms energy: -197.950484 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -651.976145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.976145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.976145 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -197.887 Base-Backbone interact. energy: 0.056 local terms energy: -211.478118 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -60.789 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -590.455272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455272 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.176 local terms energy: -184.562761 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -496.769751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.769751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.769751 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.445 local terms energy: -182.506872 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -33.935 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -408.457634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.457634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.457634 (E_RNA) where: Base-Base interactions energy: -258.904 where: short stacking energy: -114.003 Base-Backbone interact. energy: -1.120 local terms energy: -148.433659 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -309.658941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.658941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.658941 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -88.047 Base-Backbone interact. energy: 0.188 local terms energy: -147.759146 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -17.302 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -341.585631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.585631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.585631 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.583 local terms energy: -131.885386 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.172 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -179.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.562161 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -56.003 Base-Backbone interact. energy: 1.811 local terms energy: -114.087623 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: 5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -734.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.539063 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -225.053 Base-Backbone interact. energy: 0.459 local terms energy: -228.574166 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -70.251 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: 307 Temperature: 0.950000 Total energy: -676.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496484 (E_RNA) where: Base-Base interactions energy: -464.244 where: short stacking energy: -193.825 Base-Backbone interact. energy: -0.109 local terms energy: -212.142994 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -657.549364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.549364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.549364 (E_RNA) where: Base-Base interactions energy: -450.105 where: short stacking energy: -202.976 Base-Backbone interact. energy: -0.517 local terms energy: -206.927602 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -646.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.791456 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -195.087 Base-Backbone interact. energy: -0.274 local terms energy: -217.665174 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -578.966919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966919 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.207 local terms energy: -182.482997 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -44.839 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -509.722865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722865 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.653 local terms energy: -172.812364 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -390.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.575515 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -100.439 Base-Backbone interact. energy: 0.109 local terms energy: -169.966484 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -351.235324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.235324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.235324 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -101.770 Base-Backbone interact. energy: 0.073 local terms energy: -154.630389 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -311.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.313523 (E_RNA) where: Base-Base interactions energy: -175.259 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.824 local terms energy: -135.230204 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -197.707885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.707885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.707885 (E_RNA) where: Base-Base interactions energy: -68.752 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.433 local terms energy: -128.523071 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -731.626325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.626325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.626325 (E_RNA) where: Base-Base interactions energy: -506.520 where: short stacking energy: -223.191 Base-Backbone interact. energy: 0.285 local terms energy: -225.391183 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -690.102417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.102417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.102417 (E_RNA) where: Base-Base interactions energy: -470.168 where: short stacking energy: -199.695 Base-Backbone interact. energy: 3.628 local terms energy: -223.562144 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -50.645 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -667.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.071398 (E_RNA) where: Base-Base interactions energy: -452.739 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.516 local terms energy: -213.816369 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -658.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.834408 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -200.768 Base-Backbone interact. energy: -0.847 local terms energy: -212.942112 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -589.932949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932949 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -173.866 Base-Backbone interact. energy: -1.230 local terms energy: -179.083580 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -488.584520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.584520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.584520 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.505 local terms energy: -168.438684 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -420.156331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.156331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156331 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -126.477 Base-Backbone interact. energy: -0.773 local terms energy: -166.829568 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -382.312082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.312082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.312082 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.103 local terms energy: -150.570474 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -308.513441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.513441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.513441 (E_RNA) where: Base-Base interactions energy: -178.233 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.144 local terms energy: -130.136037 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -187.534607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.534607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.534607 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.530 local terms energy: -122.820798 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -1.341 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -734.233037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.233037 (E_RNA) where: Base-Base interactions energy: -507.645 where: short stacking energy: -235.030 Base-Backbone interact. energy: -1.604 local terms energy: -224.984720 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -675.836671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.836671 (E_RNA) where: Base-Base interactions energy: -462.239 where: short stacking energy: -198.083 Base-Backbone interact. energy: -1.187 local terms energy: -212.411148 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -49.579 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -657.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.953820 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -191.281 Base-Backbone interact. energy: -0.374 local terms energy: -216.801744 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -638.516038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.516038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.516038 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -193.659 Base-Backbone interact. energy: -0.626 local terms energy: -212.239128 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -579.298459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298459 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.598 local terms energy: -201.833430 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -501.177503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.177503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.177503 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -139.161 Base-Backbone interact. energy: 0.441 local terms energy: -173.667593 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -420.352201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.352201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.352201 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -128.749 Base-Backbone interact. energy: -1.440 local terms energy: -159.225913 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -396.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.146427 (E_RNA) where: Base-Base interactions energy: -261.102 where: short stacking energy: -117.098 Base-Backbone interact. energy: -1.713 local terms energy: -133.331436 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -313.373514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373514 (E_RNA) where: Base-Base interactions energy: -163.229 where: short stacking energy: -96.299 Base-Backbone interact. energy: -1.016 local terms energy: -149.128416 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -178.367802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.367802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.367802 (E_RNA) where: Base-Base interactions energy: -61.764 where: short stacking energy: -38.240 Base-Backbone interact. energy: 7.398 local terms energy: -124.001639 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -1.212 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: 310 Temperature: 0.900000 Total energy: -739.088713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.088713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.088713 (E_RNA) where: Base-Base interactions energy: -503.653 where: short stacking energy: -220.196 Base-Backbone interact. energy: -1.584 local terms energy: -233.850755 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -691.766611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.766611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.766611 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.501 local terms energy: -206.180910 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -645.466317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.466317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.466317 (E_RNA) where: Base-Base interactions energy: -458.514 where: short stacking energy: -189.391 Base-Backbone interact. energy: 2.192 local terms energy: -189.144331 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -24.096 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: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -652.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.781286 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -204.575 Base-Backbone interact. energy: -0.419 local terms energy: -213.771938 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -583.511968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511968 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -174.521 Base-Backbone interact. energy: -3.903 local terms energy: -196.785877 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -50.211 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -535.380479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380479 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -161.840 Base-Backbone interact. energy: -1.534 local terms energy: -179.764993 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -442.961409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.961409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.961409 (E_RNA) where: Base-Base interactions energy: -313.605 where: short stacking energy: -131.740 Base-Backbone interact. energy: 1.173 local terms energy: -130.529435 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -361.203871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203871 (E_RNA) where: Base-Base interactions energy: -211.295 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.503 local terms energy: -149.406520 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -304.299036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299036 (E_RNA) where: Base-Base interactions energy: -187.307 where: short stacking energy: -96.356 Base-Backbone interact. energy: 0.846 local terms energy: -117.838696 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -192.620644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.620644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.620644 (E_RNA) where: Base-Base interactions energy: -65.189 where: short stacking energy: -50.631 Base-Backbone interact. energy: 0.868 local terms energy: -128.300099 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: 0.407 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -760.910225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.910225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.910225 (E_RNA) where: Base-Base interactions energy: -525.042 where: short stacking energy: -234.002 Base-Backbone interact. energy: -1.299 local terms energy: -234.569594 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -69.702 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: 311 Temperature: 0.950000 Total energy: -694.705518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.705518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.705518 (E_RNA) where: Base-Base interactions energy: -481.073 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.300 local terms energy: -213.331788 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -54.619 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -639.191881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.191881 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -190.247 Base-Backbone interact. energy: -0.556 local terms energy: -196.663361 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -48.845 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -635.086829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.086829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.086829 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -188.857 Base-Backbone interact. energy: -0.579 local terms energy: -202.042994 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -560.828700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.828700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.828700 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.052 local terms energy: -185.853890 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -482.541699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.541699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541699 (E_RNA) where: Base-Base interactions energy: -306.698 where: short stacking energy: -139.848 Base-Backbone interact. energy: -1.522 local terms energy: -174.321417 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -512.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.338289 (E_RNA) where: Base-Base interactions energy: -337.985 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.108 local terms energy: -174.244525 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -30.966 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -357.050934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.050934 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.892 local terms energy: -141.681208 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -17.887 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -299.868706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868706 (E_RNA) where: Base-Base interactions energy: -161.092 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.444 local terms energy: -138.332724 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -178.698186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.698186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.698186 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -37.663 Base-Backbone interact. energy: -1.052 local terms energy: -128.784850 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: 11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -737.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.597064 (E_RNA) where: Base-Base interactions energy: -503.347 where: short stacking energy: -221.098 Base-Backbone interact. energy: -0.560 local terms energy: -233.689852 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -69.941 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -687.895609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.895609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.895609 (E_RNA) where: Base-Base interactions energy: -479.481 where: short stacking energy: -209.734 Base-Backbone interact. energy: 2.947 local terms energy: -211.361435 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -642.352106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.352106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.352106 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -199.625 Base-Backbone interact. energy: 2.357 local terms energy: -205.969432 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -642.038379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.038379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.038379 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -196.399 Base-Backbone interact. energy: -0.186 local terms energy: -201.775282 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.000 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: 312 Temperature: 1.100000 Total energy: -531.891767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.891767 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -165.100 Base-Backbone interact. energy: 0.614 local terms energy: -161.001399 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -487.127181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.127181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.127181 (E_RNA) where: Base-Base interactions energy: -310.352 where: short stacking energy: -129.016 Base-Backbone interact. energy: -2.255 local terms energy: -174.520744 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -493.688882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688882 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.659 local terms energy: -175.432951 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -355.609394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.609394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.609394 (E_RNA) where: Base-Base interactions energy: -213.370 where: short stacking energy: -112.073 Base-Backbone interact. energy: 0.516 local terms energy: -142.755060 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -285.092166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.092166 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.508 local terms energy: -137.719417 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -193.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.377704 (E_RNA) where: Base-Base interactions energy: -70.508 where: short stacking energy: -63.486 Base-Backbone interact. energy: -2.089 local terms energy: -120.780194 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: 1.677 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -731.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.071834 (E_RNA) where: Base-Base interactions energy: -497.793 where: short stacking energy: -219.904 Base-Backbone interact. energy: -1.132 local terms energy: -232.145952 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -681.948566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.948566 (E_RNA) where: Base-Base interactions energy: -462.345 where: short stacking energy: -197.138 Base-Backbone interact. energy: 2.929 local terms energy: -222.532607 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -647.133964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.133964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.133964 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -200.444 Base-Backbone interact. energy: -0.596 local terms energy: -207.956629 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -649.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.726418 (E_RNA) where: Base-Base interactions energy: -456.260 where: short stacking energy: -187.024 Base-Backbone interact. energy: -0.614 local terms energy: -192.851826 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -550.406036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.406036 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.640 local terms energy: -167.973207 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -517.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661145 (E_RNA) where: Base-Base interactions energy: -333.590 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.624 local terms energy: -183.447654 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -441.162732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.162732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162732 (E_RNA) where: Base-Base interactions energy: -290.667 where: short stacking energy: -122.671 Base-Backbone interact. energy: 1.426 local terms energy: -151.922155 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -401.023263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.023263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.023263 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.570 local terms energy: -158.804995 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -303.797777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.797777 (E_RNA) where: Base-Base interactions energy: -162.721 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.364 local terms energy: -140.712662 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -203.795836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.795836 (E_RNA) where: Base-Base interactions energy: -74.695 where: short stacking energy: -37.441 Base-Backbone interact. energy: -1.419 local terms energy: -127.682032 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -731.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.448168 (E_RNA) where: Base-Base interactions energy: -512.825 where: short stacking energy: -221.222 Base-Backbone interact. energy: 0.890 local terms energy: -219.513292 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -676.196877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.196877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.196877 (E_RNA) where: Base-Base interactions energy: -465.977 where: short stacking energy: -201.301 Base-Backbone interact. energy: 2.448 local terms energy: -212.667949 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -655.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.816998 (E_RNA) where: Base-Base interactions energy: -468.355 where: short stacking energy: -201.427 Base-Backbone interact. energy: -0.229 local terms energy: -187.233092 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -618.510896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.510896 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -172.924 Base-Backbone interact. energy: 1.718 local terms energy: -193.607039 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -560.284748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284748 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -160.192 Base-Backbone interact. energy: -1.112 local terms energy: -180.358720 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -572.952962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952962 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -171.990 Base-Backbone interact. energy: -1.232 local terms energy: -188.314148 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -23.410 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -453.946136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.946136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946136 (E_RNA) where: Base-Base interactions energy: -294.923 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.605 local terms energy: -158.418137 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -32.445 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -388.037260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037260 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -119.892 Base-Backbone interact. energy: 2.775 local terms energy: -147.401417 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -19.424 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -311.300031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.300031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.300031 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.831 local terms energy: -142.418869 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -204.863562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.863562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.863562 (E_RNA) where: Base-Base interactions energy: -97.214 where: short stacking energy: -56.234 Base-Backbone interact. energy: 4.830 local terms energy: -112.479784 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: 0.388 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: 315 Temperature: 0.900000 Total energy: -728.922427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.922427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.922427 (E_RNA) where: Base-Base interactions energy: -492.619 where: short stacking energy: -218.649 Base-Backbone interact. energy: -0.086 local terms energy: -236.217296 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -674.375008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.375008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.375008 (E_RNA) where: Base-Base interactions energy: -460.558 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.784 local terms energy: -213.033386 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -680.246140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.246140 (E_RNA) where: Base-Base interactions energy: -472.340 where: short stacking energy: -202.437 Base-Backbone interact. energy: -0.550 local terms energy: -207.355932 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -574.630938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630938 (E_RNA) where: Base-Base interactions energy: -377.980 where: short stacking energy: -173.753 Base-Backbone interact. energy: -1.302 local terms energy: -195.349163 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -591.752514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752514 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.433 local terms energy: -199.463308 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -44.775 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.378967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378967 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.662 local terms energy: -193.774897 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -484.685780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.685780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685780 (E_RNA) where: Base-Base interactions energy: -322.390 where: short stacking energy: -149.520 Base-Backbone interact. energy: 1.351 local terms energy: -163.647272 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -399.736978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.736978 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.351 local terms energy: -153.364774 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -329.663764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.663764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.663764 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -97.412 Base-Backbone interact. energy: -1.533 local terms energy: -129.960797 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -177.749857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.749857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.749857 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.337 local terms energy: -117.550265 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.209 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -736.857284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.857284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.857284 (E_RNA) where: Base-Base interactions energy: -504.303 where: short stacking energy: -220.561 Base-Backbone interact. energy: -0.604 local terms energy: -231.950361 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -69.054 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -685.249776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.249776 (E_RNA) where: Base-Base interactions energy: -471.517 where: short stacking energy: -204.567 Base-Backbone interact. energy: -1.098 local terms energy: -212.634722 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -57.312 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -637.887840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.887840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.887840 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -181.287 Base-Backbone interact. energy: -1.416 local terms energy: -201.624717 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -599.248049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248049 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.479 local terms energy: -188.342727 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -42.194 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: 316 Temperature: 1.100000 Total energy: -596.431057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431057 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -178.373 Base-Backbone interact. energy: -0.170 local terms energy: -198.511079 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -44.735 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -539.623942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623942 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -140.689 Base-Backbone interact. energy: 1.543 local terms energy: -185.602372 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -466.512665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.512665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.512665 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -147.065 Base-Backbone interact. energy: 2.928 local terms energy: -157.014520 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -30.727 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -350.485489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485489 (E_RNA) where: Base-Base interactions energy: -189.833 where: short stacking energy: -94.788 Base-Backbone interact. energy: 0.160 local terms energy: -160.812123 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -16.607 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -311.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.671288 (E_RNA) where: Base-Base interactions energy: -187.843 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.493 local terms energy: -123.335022 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -4.759 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -196.997593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.997593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.997593 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -70.801 Base-Backbone interact. energy: 0.746 local terms energy: -127.182944 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -737.307177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.307177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.307177 (E_RNA) where: Base-Base interactions energy: -510.115 where: short stacking energy: -225.559 Base-Backbone interact. energy: -0.977 local terms energy: -226.215072 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -70.179 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -683.104529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.104529 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -202.249 Base-Backbone interact. energy: 2.923 local terms energy: -203.625754 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -49.787 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -662.254566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.254566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.254566 (E_RNA) where: Base-Base interactions energy: -454.820 where: short stacking energy: -198.416 Base-Backbone interact. energy: 1.854 local terms energy: -209.288100 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.539924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539924 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -177.655 Base-Backbone interact. energy: -1.797 local terms energy: -188.780993 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.774 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -600.928739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928739 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -184.771 Base-Backbone interact. energy: -0.122 local terms energy: -199.508531 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -53.377 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -561.504667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504667 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.581 local terms energy: -185.416185 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -428.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.044911 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.702 local terms energy: -158.892742 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -396.564631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.564631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.564631 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.975 local terms energy: -156.721021 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -291.613655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.613655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613655 (E_RNA) where: Base-Base interactions energy: -167.246 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.576 local terms energy: -123.791465 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -20.230 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -184.665489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.665489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.665489 (E_RNA) where: Base-Base interactions energy: -65.274 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.490 local terms energy: -118.900786 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -732.407899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.407899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.407899 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -221.031 Base-Backbone interact. energy: -1.128 local terms energy: -231.642377 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -70.300 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: 318 Temperature: 0.950000 Total energy: -681.839875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.839875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839875 (E_RNA) where: Base-Base interactions energy: -470.948 where: short stacking energy: -197.679 Base-Backbone interact. energy: 0.172 local terms energy: -211.063188 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -653.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.283328 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -202.683 Base-Backbone interact. energy: -0.021 local terms energy: -204.810408 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -608.898859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898859 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -185.860 Base-Backbone interact. energy: -0.945 local terms energy: -201.857728 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.593 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -588.361025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361025 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.588 local terms energy: -191.512849 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -564.798769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798769 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -162.710 Base-Backbone interact. energy: 0.501 local terms energy: -188.385143 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -453.744387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744387 (E_RNA) where: Base-Base interactions energy: -295.342 where: short stacking energy: -138.220 Base-Backbone interact. energy: 1.271 local terms energy: -159.672810 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -407.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.507471 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.794 local terms energy: -149.335777 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -293.103939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.103939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103939 (E_RNA) where: Base-Base interactions energy: -169.380 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.240 local terms energy: -123.483466 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -176.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.084041 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -63.561 Base-Backbone interact. energy: -1.590 local terms energy: -108.517594 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -0.762 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -730.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.465078 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -226.690 Base-Backbone interact. energy: -0.772 local terms energy: -233.325175 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -678.124638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.124638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.124638 (E_RNA) where: Base-Base interactions energy: -473.224 where: short stacking energy: -199.937 Base-Backbone interact. energy: -0.679 local terms energy: -204.222076 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -30.387 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -658.018795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.018795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.018795 (E_RNA) where: Base-Base interactions energy: -459.381 where: short stacking energy: -196.632 Base-Backbone interact. energy: 0.186 local terms energy: -198.823542 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -584.450280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450280 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -180.197 Base-Backbone interact. energy: 3.329 local terms energy: -187.729383 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -586.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005916 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.497 local terms energy: -194.899109 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -542.466265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466265 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -159.346 Base-Backbone interact. energy: -1.274 local terms energy: -167.745319 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -461.413927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.413927 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.391 local terms energy: -154.274392 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -421.966787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.966787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966787 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -126.371 Base-Backbone interact. energy: 1.926 local terms energy: -166.505786 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -336.514783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.514783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.514783 (E_RNA) where: Base-Base interactions energy: -208.792 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.877 local terms energy: -126.845782 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -202.396711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.396711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.396711 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.453 local terms energy: -132.393266 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -736.162809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.162809 (E_RNA) where: Base-Base interactions energy: -503.170 where: short stacking energy: -222.109 Base-Backbone interact. energy: -1.066 local terms energy: -231.926727 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -683.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.734396 (E_RNA) where: Base-Base interactions energy: -479.905 where: short stacking energy: -205.106 Base-Backbone interact. energy: -1.428 local terms energy: -202.402097 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -655.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.232610 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -199.124 Base-Backbone interact. energy: -0.193 local terms energy: -213.142219 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.820 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -606.616724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616724 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.327 local terms energy: -201.359482 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -54.406 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -570.895946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895946 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.506 local terms energy: -190.420561 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -549.323250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323250 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -177.551 Base-Backbone interact. energy: 3.992 local terms energy: -168.715170 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -52.210 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -453.171615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.171615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171615 (E_RNA) where: Base-Base interactions energy: -292.733 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.353 local terms energy: -160.085738 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -350.079449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079449 (E_RNA) where: Base-Base interactions energy: -205.769 where: short stacking energy: -104.561 Base-Backbone interact. energy: 2.008 local terms energy: -146.318522 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -12.742 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -324.844306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.844306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.844306 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.024 local terms energy: -128.330069 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -9.152 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -218.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.103995 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -59.581 Base-Backbone interact. energy: 1.575 local terms energy: -128.398747 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -738.195175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.195175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.195175 (E_RNA) where: Base-Base interactions energy: -521.603 where: short stacking energy: -219.906 Base-Backbone interact. energy: 0.393 local terms energy: -216.985349 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -688.288635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.288635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.288635 (E_RNA) where: Base-Base interactions energy: -477.842 where: short stacking energy: -212.407 Base-Backbone interact. energy: -1.189 local terms energy: -209.257634 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -661.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.372539 (E_RNA) where: Base-Base interactions energy: -453.240 where: short stacking energy: -193.895 Base-Backbone interact. energy: -0.447 local terms energy: -207.685782 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -616.811141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.811141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.811141 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -184.457 Base-Backbone interact. energy: -0.235 local terms energy: -199.749477 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -577.924075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924075 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.216 local terms energy: -200.774327 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -488.515685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.515685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515685 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.161 local terms energy: -154.706411 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -518.422766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422766 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -148.222 Base-Backbone interact. energy: -1.840 local terms energy: -159.791611 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -383.767068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767068 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -119.752 Base-Backbone interact. energy: 0.312 local terms energy: -161.221192 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -284.590441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.590441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.590441 (E_RNA) where: Base-Base interactions energy: -156.361 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.431 local terms energy: -127.798095 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -1.027 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -199.811780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.811780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.811780 (E_RNA) where: Base-Base interactions energy: -79.101 where: short stacking energy: -70.218 Base-Backbone interact. energy: 0.924 local terms energy: -121.634738 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -9.031 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -741.294422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.294422 (E_RNA) where: Base-Base interactions energy: -513.850 where: short stacking energy: -225.377 Base-Backbone interact. energy: -0.330 local terms energy: -227.114339 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -71.801 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -684.918087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.918087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.918087 (E_RNA) where: Base-Base interactions energy: -485.268 where: short stacking energy: -210.000 Base-Backbone interact. energy: 2.077 local terms energy: -201.726860 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -53.774 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -622.158756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.158756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.158756 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.505 local terms energy: -206.720642 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -628.782979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.782979 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.576 local terms energy: -199.498355 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -49.866 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -556.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603344 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -165.425 Base-Backbone interact. energy: 1.029 local terms energy: -180.847433 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.025 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -479.881442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881442 (E_RNA) where: Base-Base interactions energy: -316.095 where: short stacking energy: -162.490 Base-Backbone interact. energy: 1.643 local terms energy: -165.429362 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -519.109106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.109106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.109106 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -152.168 Base-Backbone interact. energy: -1.657 local terms energy: -161.903258 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -353.967867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.967867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.967867 (E_RNA) where: Base-Base interactions energy: -205.615 where: short stacking energy: -111.481 Base-Backbone interact. energy: -1.745 local terms energy: -146.608059 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -16.920 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -278.999484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.999484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.999484 (E_RNA) where: Base-Base interactions energy: -134.237 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.966 local terms energy: -143.795861 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -200.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580918 (E_RNA) where: Base-Base interactions energy: -62.624 where: short stacking energy: -55.967 Base-Backbone interact. energy: -1.214 local terms energy: -136.742558 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -734.681136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.681136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.681136 (E_RNA) where: Base-Base interactions energy: -501.945 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.671 local terms energy: -232.065070 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -673.081970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.081970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.081970 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.770 local terms energy: -198.958126 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -632.850960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.850960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850960 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -181.675 Base-Backbone interact. energy: 1.056 local terms energy: -215.554041 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -627.344916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.344916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.344916 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.851 local terms energy: -197.468507 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -544.382539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.382539 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -162.115 Base-Backbone interact. energy: -2.117 local terms energy: -165.155015 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.541 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -519.776305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776305 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.988 local terms energy: -166.657189 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -459.495161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.495161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.495161 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -139.359 Base-Backbone interact. energy: -1.240 local terms energy: -149.478258 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -357.111371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.111371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111371 (E_RNA) where: Base-Base interactions energy: -219.219 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.097 local terms energy: -137.795303 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -309.074396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.074396 (E_RNA) where: Base-Base interactions energy: -193.309 where: short stacking energy: -100.084 Base-Backbone interact. energy: 0.379 local terms energy: -116.144251 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -13.648 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -188.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.218499 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -75.015 Base-Backbone interact. energy: 2.075 local terms energy: -108.934820 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -734.168451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.168451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.168451 (E_RNA) where: Base-Base interactions energy: -494.914 where: short stacking energy: -221.028 Base-Backbone interact. energy: 2.763 local terms energy: -242.017564 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -68.892 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -667.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.067229 (E_RNA) where: Base-Base interactions energy: -468.478 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.054 local terms energy: -198.535331 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.292 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -652.076798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.076798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.076798 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -184.062 Base-Backbone interact. energy: 0.032 local terms energy: -211.808864 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -54.838 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -605.150645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150645 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -203.803 Base-Backbone interact. energy: -0.425 local terms energy: -196.543953 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -17.015 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -551.359451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.359451 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -168.067 Base-Backbone interact. energy: -1.825 local terms energy: -166.575959 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -32.085 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -544.637506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.637506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637506 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -167.694 Base-Backbone interact. energy: -1.229 local terms energy: -182.597593 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -517.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392551 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.394 local terms energy: -185.315867 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -365.435534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.435534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.435534 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -108.104 Base-Backbone interact. energy: 2.451 local terms energy: -152.442369 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -276.393627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.393627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.393627 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.676 local terms energy: -136.924519 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -190.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.913763 (E_RNA) where: Base-Base interactions energy: -72.212 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.708 local terms energy: -117.993738 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -728.473965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.473965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.473965 (E_RNA) where: Base-Base interactions energy: -496.750 where: short stacking energy: -212.871 Base-Backbone interact. energy: -0.230 local terms energy: -231.493948 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -678.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.016351 (E_RNA) where: Base-Base interactions energy: -469.137 where: short stacking energy: -198.121 Base-Backbone interact. energy: -0.742 local terms energy: -208.137063 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -639.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.293801 (E_RNA) where: Base-Base interactions energy: -449.144 where: short stacking energy: -189.859 Base-Backbone interact. energy: 1.210 local terms energy: -191.360456 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -613.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218622 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -203.136 Base-Backbone interact. energy: -0.167 local terms energy: -206.986775 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -590.676992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676992 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.537 local terms energy: -188.837756 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -544.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424251 (E_RNA) where: Base-Base interactions energy: -359.048 where: short stacking energy: -147.111 Base-Backbone interact. energy: -1.376 local terms energy: -184.000297 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -38.478 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: 325 Temperature: 1.200000 Total energy: -506.619998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619998 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -147.704 Base-Backbone interact. energy: -1.269 local terms energy: -167.767916 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -372.477950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.477950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477950 (E_RNA) where: Base-Base interactions energy: -215.247 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.328 local terms energy: -156.902241 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -313.144603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.144603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144603 (E_RNA) where: Base-Base interactions energy: -186.161 where: short stacking energy: -98.786 Base-Backbone interact. energy: 0.969 local terms energy: -127.952502 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -196.279704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.279704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.279704 (E_RNA) where: Base-Base interactions energy: -86.222 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.666 local terms energy: -109.391607 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -745.970144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.970144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.970144 (E_RNA) where: Base-Base interactions energy: -509.754 where: short stacking energy: -230.078 Base-Backbone interact. energy: -0.699 local terms energy: -235.517077 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -648.758605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.758605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.758605 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -191.783 Base-Backbone interact. energy: -0.458 local terms energy: -193.409459 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -670.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.612838 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -196.659 Base-Backbone interact. energy: -0.921 local terms energy: -210.339808 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -56.657 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -592.355729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355729 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -178.954 Base-Backbone interact. energy: 0.225 local terms energy: -205.364731 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -569.331836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331836 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.244 local terms energy: -176.720479 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -549.988384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988384 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.555 local terms energy: -186.845411 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -501.423962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423962 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.119 local terms energy: -160.051209 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -404.300418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.300418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.300418 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -125.392 Base-Backbone interact. energy: 1.258 local terms energy: -145.155252 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -323.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426391 (E_RNA) where: Base-Base interactions energy: -179.687 where: short stacking energy: -94.506 Base-Backbone interact. energy: 0.180 local terms energy: -143.919378 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -13.072 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -188.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.304762 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -69.325 Base-Backbone interact. energy: -2.125 local terms energy: -110.416014 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -734.204349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.204349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.204349 (E_RNA) where: Base-Base interactions energy: -507.238 where: short stacking energy: -235.418 Base-Backbone interact. energy: -1.490 local terms energy: -225.476361 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -666.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.484609 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -189.499 Base-Backbone interact. energy: -1.754 local terms energy: -215.211000 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -655.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.635291 (E_RNA) where: Base-Base interactions energy: -457.469 where: short stacking energy: -198.441 Base-Backbone interact. energy: -0.878 local terms energy: -197.288209 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -596.586577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586577 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.724 local terms energy: -206.340100 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -581.851867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851867 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -181.808 Base-Backbone interact. energy: 1.014 local terms energy: -188.484711 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -23.769 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -552.483674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483674 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.685 local terms energy: -176.556068 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -508.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762233 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.622 local terms energy: -185.371811 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -314.306699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.306699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.306699 (E_RNA) where: Base-Base interactions energy: -181.505 where: short stacking energy: -106.675 Base-Backbone interact. energy: 1.288 local terms energy: -134.089741 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -19.327 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -390.183499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.183499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.183499 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.313 local terms energy: -153.840761 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -22.503 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -198.203696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.203696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.203696 (E_RNA) where: Base-Base interactions energy: -82.967 where: short stacking energy: -67.640 Base-Backbone interact. energy: 1.038 local terms energy: -116.275510 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: 2.672 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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -725.749871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.749871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.749871 (E_RNA) where: Base-Base interactions energy: -487.174 where: short stacking energy: -228.050 Base-Backbone interact. energy: -1.683 local terms energy: -236.893045 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -68.969 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: 328 Temperature: 0.950000 Total energy: -669.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.909556 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -194.091 Base-Backbone interact. energy: -0.127 local terms energy: -212.182560 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -34.081 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -673.580215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.580215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.580215 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -199.009 Base-Backbone interact. energy: 2.593 local terms energy: -208.608310 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -593.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991110 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -177.985 Base-Backbone interact. energy: 0.718 local terms energy: -192.629415 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.245 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: 328 Temperature: 1.100000 Total energy: -564.078514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078514 (E_RNA) where: Base-Base interactions energy: -376.386 where: short stacking energy: -166.776 Base-Backbone interact. energy: -1.516 local terms energy: -186.175995 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -575.887328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887328 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.959 local terms energy: -201.316972 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -52.054 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -524.602207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602207 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -154.665 Base-Backbone interact. energy: -1.498 local terms energy: -180.846168 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -39.542 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -305.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.299879 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -88.102 Base-Backbone interact. energy: 0.087 local terms energy: -142.072473 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -10.870 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -358.161874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.161874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.161874 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.826 local terms energy: -129.280336 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -181.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.454960 (E_RNA) where: Base-Base interactions energy: -59.637 where: short stacking energy: -52.097 Base-Backbone interact. energy: -0.785 local terms energy: -121.032134 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -733.031264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.031264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.031264 (E_RNA) where: Base-Base interactions energy: -494.719 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.485 local terms energy: -236.826792 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -68.718 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -680.402691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.402691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.402691 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -205.207 Base-Backbone interact. energy: -0.388 local terms energy: -213.785019 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -658.601880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.601880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.601880 (E_RNA) where: Base-Base interactions energy: -453.072 where: short stacking energy: -193.392 Base-Backbone interact. energy: -0.435 local terms energy: -205.094677 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325316 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -176.076 Base-Backbone interact. energy: -1.113 local terms energy: -183.122966 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -593.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019855 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -179.659 Base-Backbone interact. energy: -0.495 local terms energy: -198.422955 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -574.081345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081345 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.127 local terms energy: -179.695108 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -536.156423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156423 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.579 local terms energy: -171.062304 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -373.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.591947 (E_RNA) where: Base-Base interactions energy: -224.776 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.629 local terms energy: -148.186294 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.916 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -308.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.601290 (E_RNA) where: Base-Base interactions energy: -176.508 where: short stacking energy: -85.411 Base-Backbone interact. energy: 1.644 local terms energy: -133.737430 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -190.064177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.064177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.064177 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -76.937 Base-Backbone interact. energy: 3.636 local terms energy: -95.209432 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -695.332147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.332147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.332147 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.444 local terms energy: -207.783337 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -723.797595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.797595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.797595 (E_RNA) where: Base-Base interactions energy: -505.098 where: short stacking energy: -222.499 Base-Backbone interact. energy: -2.447 local terms energy: -216.252540 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -631.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.164104 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -177.566 Base-Backbone interact. energy: -1.088 local terms energy: -192.383047 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -605.633664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633664 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -190.350 Base-Backbone interact. energy: -0.626 local terms energy: -195.631665 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -580.410515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410515 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -175.409 Base-Backbone interact. energy: 0.224 local terms energy: -201.871111 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -566.960305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960305 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -169.199 Base-Backbone interact. energy: -1.705 local terms energy: -193.379655 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -466.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595035 (E_RNA) where: Base-Base interactions energy: -305.015 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.349 local terms energy: -161.231741 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -381.194659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.194659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.194659 (E_RNA) where: Base-Base interactions energy: -223.969 where: short stacking energy: -121.927 Base-Backbone interact. energy: 1.801 local terms energy: -159.025924 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -322.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.197043 (E_RNA) where: Base-Base interactions energy: -196.315 where: short stacking energy: -85.013 Base-Backbone interact. energy: 1.995 local terms energy: -127.877037 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -175.066829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.066829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.066829 (E_RNA) where: Base-Base interactions energy: -68.855 where: short stacking energy: -54.858 Base-Backbone interact. energy: 3.485 local terms energy: -109.696344 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -695.333803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.333803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.333803 (E_RNA) where: Base-Base interactions energy: -495.934 where: short stacking energy: -218.060 Base-Backbone interact. energy: 0.427 local terms energy: -199.827040 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -712.737853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.737853 (E_RNA) where: Base-Base interactions energy: -489.127 where: short stacking energy: -214.137 Base-Backbone interact. energy: -1.356 local terms energy: -222.255189 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -649.377154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.377154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.377154 (E_RNA) where: Base-Base interactions energy: -446.051 where: short stacking energy: -188.251 Base-Backbone interact. energy: -0.450 local terms energy: -202.875980 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.809272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809272 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.753 local terms energy: -198.039321 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -23.607 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203551 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.990 local terms energy: -190.755401 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -22.683 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: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.944255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944255 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.849 local terms energy: -164.750195 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -488.785245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.785245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.785245 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -147.650 Base-Backbone interact. energy: -1.587 local terms energy: -167.397233 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -331.219138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219138 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.386 local terms energy: -132.036104 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -356.083626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.083626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083626 (E_RNA) where: Base-Base interactions energy: -213.188 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.509 local terms energy: -142.385769 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -174.036459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.036459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.036459 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.688 local terms energy: -116.374246 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -701.644050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.644050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.644050 (E_RNA) where: Base-Base interactions energy: -497.942 where: short stacking energy: -211.258 Base-Backbone interact. energy: -0.600 local terms energy: -203.102720 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -718.293092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.293092 (E_RNA) where: Base-Base interactions energy: -498.703 where: short stacking energy: -218.830 Base-Backbone interact. energy: -1.376 local terms energy: -218.214274 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -659.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.986895 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -192.558 Base-Backbone interact. energy: -1.135 local terms energy: -209.691377 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.105830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105830 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -181.937 Base-Backbone interact. energy: 0.219 local terms energy: -201.651980 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -53.939 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849141 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -160.574 Base-Backbone interact. energy: 1.347 local terms energy: -193.740118 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -570.227829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227829 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.411 local terms energy: -181.117385 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -508.175815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.175815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175815 (E_RNA) where: Base-Base interactions energy: -343.548 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.103 local terms energy: -164.525316 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -38.207 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -343.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.461638 (E_RNA) where: Base-Base interactions energy: -210.438 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.507 local terms energy: -132.516404 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -367.998391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.998391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998391 (E_RNA) where: Base-Base interactions energy: -227.369 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.754 local terms energy: -139.874909 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -169.264660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.264660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.264660 (E_RNA) where: Base-Base interactions energy: -61.620 where: short stacking energy: -47.417 Base-Backbone interact. energy: 0.009 local terms energy: -107.653464 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -693.073475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.073475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.073475 (E_RNA) where: Base-Base interactions energy: -472.670 where: short stacking energy: -206.397 Base-Backbone interact. energy: -0.070 local terms energy: -220.333518 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -715.261630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.261630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.261630 (E_RNA) where: Base-Base interactions energy: -488.185 where: short stacking energy: -220.506 Base-Backbone interact. energy: -1.378 local terms energy: -225.698955 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -654.736411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.736411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.736411 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -184.884 Base-Backbone interact. energy: -1.029 local terms energy: -200.515737 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -55.394 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -594.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982415 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -167.212 Base-Backbone interact. energy: -1.481 local terms energy: -212.533032 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -53.644 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -556.634041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634041 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.829 local terms energy: -190.784587 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831386 (E_RNA) where: Base-Base interactions energy: -374.222 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.694 local terms energy: -172.915471 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -37.035 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -517.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.730924 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -155.036 Base-Backbone interact. energy: 2.010 local terms energy: -170.558980 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -349.323479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.323479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.323479 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -113.173 Base-Backbone interact. energy: 0.464 local terms energy: -134.524172 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -17.892 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -285.861692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.861692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.861692 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -79.897 Base-Backbone interact. energy: -0.902 local terms energy: -108.160397 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -5.845 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -172.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.301026 (E_RNA) where: Base-Base interactions energy: -62.705 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.342 local terms energy: -109.254151 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: 8.906 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -727.503910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.503910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.503910 (E_RNA) where: Base-Base interactions energy: -504.880 where: short stacking energy: -225.976 Base-Backbone interact. energy: -0.450 local terms energy: -222.173970 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -684.503951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.503951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.503951 (E_RNA) where: Base-Base interactions energy: -483.738 where: short stacking energy: -202.886 Base-Backbone interact. energy: 5.073 local terms energy: -205.838716 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.837 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: 334 Temperature: 1.000000 Total energy: -671.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.716928 (E_RNA) where: Base-Base interactions energy: -468.780 where: short stacking energy: -203.601 Base-Backbone interact. energy: 0.278 local terms energy: -203.214829 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -55.199 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -597.867233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867233 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.100 local terms energy: -198.385046 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.078 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.665616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665616 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.681 local terms energy: -214.692476 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -32.313 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -545.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401659 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.478 local terms energy: -177.308876 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -42.262 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -502.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461625 (E_RNA) where: Base-Base interactions energy: -333.696 where: short stacking energy: -140.212 Base-Backbone interact. energy: -1.117 local terms energy: -167.647974 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -377.236887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.236887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.236887 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.464 local terms energy: -156.781979 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -184.530851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.530851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530851 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.526 local terms energy: -114.769295 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -281.832324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.832324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.832324 (E_RNA) where: Base-Base interactions energy: -145.065 where: short stacking energy: -67.103 Base-Backbone interact. energy: -1.207 local terms energy: -135.559606 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -4.425 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -737.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.776153 (E_RNA) where: Base-Base interactions energy: -502.256 where: short stacking energy: -225.755 Base-Backbone interact. energy: -1.011 local terms energy: -234.508785 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -66.118 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -680.055743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.055743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.055743 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -204.701 Base-Backbone interact. energy: 0.173 local terms energy: -214.341110 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -651.748888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.748888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.748888 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -187.178 Base-Backbone interact. energy: 0.237 local terms energy: -218.577268 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.388824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388824 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.683 local terms energy: -187.946988 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234558 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -164.039 Base-Backbone interact. energy: -1.269 local terms energy: -190.928683 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -515.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801113 (E_RNA) where: Base-Base interactions energy: -336.527 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.233 local terms energy: -179.507481 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -37.427 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: 335 Temperature: 1.200000 Total energy: -508.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084096 (E_RNA) where: Base-Base interactions energy: -335.119 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.805 local terms energy: -172.160328 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -375.239335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.239335 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.162 local terms energy: -142.718931 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -195.455875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.455875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.455875 (E_RNA) where: Base-Base interactions energy: -59.872 where: short stacking energy: -54.955 Base-Backbone interact. energy: 0.753 local terms energy: -136.337212 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -1.724 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -266.717832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.717832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717832 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.640 local terms energy: -129.223243 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -739.032316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.032316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.032316 (E_RNA) where: Base-Base interactions energy: -491.883 where: short stacking energy: -225.777 Base-Backbone interact. energy: 1.284 local terms energy: -248.433123 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -75.033 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -687.323644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.323644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.323644 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.457 local terms energy: -209.620101 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -53.694 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -657.570002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.570002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.570002 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -185.757 Base-Backbone interact. energy: 0.171 local terms energy: -209.142602 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -605.093936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093936 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -192.889 Base-Backbone interact. energy: 0.888 local terms energy: -201.628099 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -24.294 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.933471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933471 (E_RNA) where: Base-Base interactions energy: -394.003 where: short stacking energy: -171.017 Base-Backbone interact. energy: -1.328 local terms energy: -191.603055 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -517.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448619 (E_RNA) where: Base-Base interactions energy: -349.860 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.832 local terms energy: -166.757207 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -507.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.368690 (E_RNA) where: Base-Base interactions energy: -332.854 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.936 local terms energy: -173.578609 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -388.302879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302879 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -108.602 Base-Backbone interact. energy: 0.215 local terms energy: -149.830276 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -24.613 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -318.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.275224 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.820 local terms energy: -122.438772 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -17.323 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -188.203763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.203763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.203763 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -67.104 Base-Backbone interact. energy: 0.730 local terms energy: -114.787144 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -728.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.092742 (E_RNA) where: Base-Base interactions energy: -488.391 where: short stacking energy: -222.206 Base-Backbone interact. energy: 0.760 local terms energy: -240.462502 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -678.574567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.574567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.574567 (E_RNA) where: Base-Base interactions energy: -472.938 where: short stacking energy: -196.765 Base-Backbone interact. energy: -0.367 local terms energy: -205.269995 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -662.005258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.005258 (E_RNA) where: Base-Base interactions energy: -458.435 where: short stacking energy: -184.353 Base-Backbone interact. energy: -1.339 local terms energy: -202.230654 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -588.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123663 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.848 local terms energy: -191.990399 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -583.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196047 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -185.764 Base-Backbone interact. energy: -0.185 local terms energy: -192.030819 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -554.280435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280435 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.124 local terms energy: -184.327327 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -556.838749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838749 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.786 local terms energy: -183.256503 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -393.172023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.172023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.172023 (E_RNA) where: Base-Base interactions energy: -243.329 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.233 local terms energy: -148.610008 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -310.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649862 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -78.023 Base-Backbone interact. energy: -1.215 local terms energy: -136.613470 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -182.193268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.193268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.193268 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -56.958 Base-Backbone interact. energy: 1.562 local terms energy: -111.468487 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.478 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -733.789120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.789120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.789120 (E_RNA) where: Base-Base interactions energy: -502.623 where: short stacking energy: -235.574 Base-Backbone interact. energy: 0.538 local terms energy: -231.703921 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -684.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.749510 (E_RNA) where: Base-Base interactions energy: -479.655 where: short stacking energy: -191.719 Base-Backbone interact. energy: -2.140 local terms energy: -202.954276 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -648.162069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.162069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.162069 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -199.143 Base-Backbone interact. energy: -0.333 local terms energy: -201.270621 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.304376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.304376 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.750 local terms energy: -191.634180 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -579.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382747 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.431 local terms energy: -195.311404 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.059714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059714 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -171.666 Base-Backbone interact. energy: 2.229 local terms energy: -202.143957 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -577.502024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502024 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -185.811 Base-Backbone interact. energy: -0.818 local terms energy: -192.912986 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -394.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519997 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.975 local terms energy: -139.037529 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -13.118 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -311.203763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.203763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.203763 (E_RNA) where: Base-Base interactions energy: -181.424 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.539 local terms energy: -129.240965 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -180.648531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.648531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.648531 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -61.807 Base-Backbone interact. energy: 0.908 local terms energy: -118.126889 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -737.047882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.047882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.047882 (E_RNA) where: Base-Base interactions energy: -505.244 where: short stacking energy: -222.053 Base-Backbone interact. energy: -0.862 local terms energy: -230.942570 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -684.967851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.967851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.967851 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -205.405 Base-Backbone interact. energy: 2.564 local terms energy: -205.263430 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -633.247729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.247729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247729 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -186.773 Base-Backbone interact. energy: 0.138 local terms energy: -180.677276 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -612.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185932 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -183.352 Base-Backbone interact. energy: -0.538 local terms energy: -205.691963 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -554.201142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201142 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -170.402 Base-Backbone interact. energy: 3.363 local terms energy: -182.458731 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.007 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -566.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291621 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -183.024 Base-Backbone interact. energy: -0.769 local terms energy: -185.253396 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -50.707 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: 339 Temperature: 1.200000 Total energy: -511.563436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.563436 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.346 local terms energy: -166.296674 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -41.972 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -317.791703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.791703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791703 (E_RNA) where: Base-Base interactions energy: -171.051 where: short stacking energy: -83.161 Base-Backbone interact. energy: -2.210 local terms energy: -144.530727 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -16.141 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -379.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.473121 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.575 local terms energy: -128.287929 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -189.540227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.540227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.540227 (E_RNA) where: Base-Base interactions energy: -75.998 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.589 local terms energy: -112.953348 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -728.027756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.027756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.027756 (E_RNA) where: Base-Base interactions energy: -513.712 where: short stacking energy: -234.739 Base-Backbone interact. energy: 0.300 local terms energy: -214.616664 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -680.384831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.384831 (E_RNA) where: Base-Base interactions energy: -451.445 where: short stacking energy: -202.567 Base-Backbone interact. energy: -0.847 local terms energy: -228.092863 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -63.172 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: 340 Temperature: 1.000000 Total energy: -638.549214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.549214 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -186.171 Base-Backbone interact. energy: 0.552 local terms energy: -202.978600 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -31.030 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -608.241101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241101 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.280 local terms energy: -202.122509 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -27.719 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -573.290718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290718 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -182.893 Base-Backbone interact. energy: -0.392 local terms energy: -200.664378 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -558.383949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383949 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -164.093 Base-Backbone interact. energy: 1.098 local terms energy: -178.022337 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.691048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.691048 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -171.831 Base-Backbone interact. energy: 2.199 local terms energy: -179.005052 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -23.729 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -350.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.095011 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -107.633 Base-Backbone interact. energy: 0.353 local terms energy: -145.766218 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -356.458678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.458678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.458678 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -94.878 Base-Backbone interact. energy: 0.714 local terms energy: -121.630342 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -172.776528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.776528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776528 (E_RNA) where: Base-Base interactions energy: -57.583 where: short stacking energy: -56.405 Base-Backbone interact. energy: 0.612 local terms energy: -115.805613 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -729.514969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.514969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.514969 (E_RNA) where: Base-Base interactions energy: -497.278 where: short stacking energy: -220.902 Base-Backbone interact. energy: -1.981 local terms energy: -230.256651 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -69.088 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -675.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.191261 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.536 local terms energy: -225.567519 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -640.641094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.641094 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -193.036 Base-Backbone interact. energy: -1.009 local terms energy: -193.861062 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -624.635731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.635731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.635731 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.733 local terms energy: -204.614164 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -601.549597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549597 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -181.274 Base-Backbone interact. energy: -1.788 local terms energy: -193.707758 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -41.211 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -562.859502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859502 (E_RNA) where: Base-Base interactions energy: -370.092 where: short stacking energy: -174.063 Base-Backbone interact. energy: 0.166 local terms energy: -192.934098 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -531.325484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.325484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325484 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -157.940 Base-Backbone interact. energy: 0.801 local terms energy: -181.033154 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -47.754 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -428.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988967 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -131.254 Base-Backbone interact. energy: 0.493 local terms energy: -165.481412 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -31.178 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -357.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011415 (E_RNA) where: Base-Base interactions energy: -210.305 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.605 local terms energy: -146.101762 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -186.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.113563 (E_RNA) where: Base-Base interactions energy: -84.342 where: short stacking energy: -62.909 Base-Backbone interact. energy: 4.365 local terms energy: -106.136575 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: 7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -734.330453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.330453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.330453 (E_RNA) where: Base-Base interactions energy: -503.106 where: short stacking energy: -223.599 Base-Backbone interact. energy: -0.313 local terms energy: -230.911056 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -662.600828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.600828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.600828 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -198.074 Base-Backbone interact. energy: -0.151 local terms energy: -213.485716 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -28.932 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: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -621.779849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.779849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.779849 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -175.585 Base-Backbone interact. energy: 1.287 local terms energy: -184.966814 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -596.895816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895816 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -189.602 Base-Backbone interact. energy: -0.333 local terms energy: -196.317705 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -56.959 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.052632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052632 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -161.092 Base-Backbone interact. energy: 0.628 local terms energy: -193.100848 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -24.511 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -538.803541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803541 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.567 local terms energy: -172.069155 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -19.838 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -532.003324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.003324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003324 (E_RNA) where: Base-Base interactions energy: -347.724 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.227 local terms energy: -184.052446 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -439.898575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.898575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898575 (E_RNA) where: Base-Base interactions energy: -282.977 where: short stacking energy: -133.903 Base-Backbone interact. energy: -2.203 local terms energy: -154.718850 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -351.142406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.142406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142406 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -79.503 Base-Backbone interact. energy: 2.127 local terms energy: -166.237599 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -14.492 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -179.099625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.099625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.099625 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.682 local terms energy: -125.883538 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -0.697 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -717.429652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.429652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.429652 (E_RNA) where: Base-Base interactions energy: -489.557 where: short stacking energy: -217.191 Base-Backbone interact. energy: -1.771 local terms energy: -226.102217 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -67.285 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -668.582393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.582393 (E_RNA) where: Base-Base interactions energy: -458.735 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.538 local terms energy: -209.309529 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -650.731860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.731860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.731860 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -204.794 Base-Backbone interact. energy: 0.911 local terms energy: -202.777105 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -585.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317199 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -167.477 Base-Backbone interact. energy: -1.986 local terms energy: -180.446753 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -571.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547802 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -169.873 Base-Backbone interact. energy: -1.577 local terms energy: -185.976134 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -532.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.301888 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.680 local terms energy: -181.419728 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -36.865 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -545.415193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415193 (E_RNA) where: Base-Base interactions energy: -378.459 where: short stacking energy: -177.838 Base-Backbone interact. energy: 0.165 local terms energy: -167.120877 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -415.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038225 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -112.889 Base-Backbone interact. energy: 0.369 local terms energy: -162.250693 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -343.274369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.274369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.274369 (E_RNA) where: Base-Base interactions energy: -210.369 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.088 local terms energy: -132.818324 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -185.242641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.242641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.242641 (E_RNA) where: Base-Base interactions energy: -60.024 where: short stacking energy: -40.318 Base-Backbone interact. energy: -1.131 local terms energy: -124.087337 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: 7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -713.275665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.275665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.275665 (E_RNA) where: Base-Base interactions energy: -491.840 where: short stacking energy: -220.836 Base-Backbone interact. energy: -0.379 local terms energy: -221.056981 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -672.629107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.629107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.629107 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -212.337 Base-Backbone interact. energy: -0.351 local terms energy: -213.416526 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -661.242568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.242568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.242568 (E_RNA) where: Base-Base interactions energy: -454.716 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.471 local terms energy: -206.055866 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.422534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422534 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.208 local terms energy: -194.768187 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.939 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -571.746292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746292 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.376 local terms energy: -181.982951 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -558.614216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.614216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614216 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.709 local terms energy: -177.758050 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -550.975669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975669 (E_RNA) where: Base-Base interactions energy: -360.946 where: short stacking energy: -157.525 Base-Backbone interact. energy: -1.086 local terms energy: -188.944120 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -417.422647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.422647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422647 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -132.258 Base-Backbone interact. energy: 0.633 local terms energy: -166.867854 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -196.482458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.482458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.482458 (E_RNA) where: Base-Base interactions energy: -77.839 where: short stacking energy: -76.314 Base-Backbone interact. energy: 1.341 local terms energy: -119.984841 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -311.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.589057 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.929 local terms energy: -120.896544 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -734.053420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053420 (E_RNA) where: Base-Base interactions energy: -499.030 where: short stacking energy: -228.832 Base-Backbone interact. energy: -0.572 local terms energy: -234.451350 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -71.064 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: 345 Temperature: 0.950000 Total energy: -671.316836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.316836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.316836 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -206.077 Base-Backbone interact. energy: -1.288 local terms energy: -206.647090 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -50.960 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: 345 Temperature: 1.000000 Total energy: -672.626041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.626041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.626041 (E_RNA) where: Base-Base interactions energy: -456.348 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.354 local terms energy: -216.632460 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -58.271 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589770 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.323 local terms energy: -201.080720 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -24.471 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.509795 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -162.228 Base-Backbone interact. energy: -1.493 local terms energy: -196.779013 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -45.804 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -557.646966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646966 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -170.630 Base-Backbone interact. energy: -1.228 local terms energy: -167.476607 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.614 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -540.277935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277935 (E_RNA) where: Base-Base interactions energy: -352.451 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.239 local terms energy: -187.588318 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -23.347 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -414.534124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.534124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.534124 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -123.531 Base-Backbone interact. energy: -1.537 local terms energy: -166.899383 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.194 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -200.327629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.327629 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -52.374 Base-Backbone interact. energy: -1.087 local terms energy: -118.367406 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -2.062 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -300.914659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914659 (E_RNA) where: Base-Base interactions energy: -174.556 where: short stacking energy: -74.725 Base-Backbone interact. energy: 3.000 local terms energy: -129.358032 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -19.120 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -738.040975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040975 (E_RNA) where: Base-Base interactions energy: -500.328 where: short stacking energy: -222.895 Base-Backbone interact. energy: -1.130 local terms energy: -236.582310 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -665.388273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.388273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.388273 (E_RNA) where: Base-Base interactions energy: -469.325 where: short stacking energy: -195.805 Base-Backbone interact. energy: 0.789 local terms energy: -196.852625 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -663.186194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.186194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.186194 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -201.916 Base-Backbone interact. energy: -0.660 local terms energy: -213.461057 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -605.636727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636727 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -191.818 Base-Backbone interact. energy: 0.108 local terms energy: -198.446687 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899972 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.309 local terms energy: -197.453841 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -45.862 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -541.862196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862196 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -171.070 Base-Backbone interact. energy: 0.270 local terms energy: -179.607581 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -519.703627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.703627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703627 (E_RNA) where: Base-Base interactions energy: -358.498 where: short stacking energy: -141.192 Base-Backbone interact. energy: -1.141 local terms energy: -160.064875 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -441.506230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.506230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.506230 (E_RNA) where: Base-Base interactions energy: -276.334 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.643 local terms energy: -164.528277 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -290.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.410987 (E_RNA) where: Base-Base interactions energy: -159.235 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.554 local terms energy: -130.622567 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -14.216 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -192.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.398897 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -72.311 Base-Backbone interact. energy: 1.763 local terms energy: -114.593191 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -1.713 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: 347 Temperature: 0.900000 Total energy: -732.643085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.643085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.643085 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -221.464 Base-Backbone interact. energy: -0.600 local terms energy: -247.080831 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -71.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -669.916766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.916766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.916766 (E_RNA) where: Base-Base interactions energy: -460.010 where: short stacking energy: -191.126 Base-Backbone interact. energy: -1.003 local terms energy: -208.903190 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -665.711650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.711650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.711650 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -193.498 Base-Backbone interact. energy: -0.790 local terms energy: -207.409893 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -46.314 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -578.962715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962715 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.630 local terms energy: -189.597420 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -41.488 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -585.114745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114745 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -168.541 Base-Backbone interact. energy: 0.687 local terms energy: -200.407155 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -551.930399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930399 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.311 local terms energy: -197.532449 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.332287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332287 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.631 local terms energy: -186.589817 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -444.125371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.125371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.125371 (E_RNA) where: Base-Base interactions energy: -287.610 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.587 local terms energy: -155.929005 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -290.745539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.745539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.745539 (E_RNA) where: Base-Base interactions energy: -166.319 where: short stacking energy: -76.662 Base-Backbone interact. energy: -2.380 local terms energy: -122.046314 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -194.752165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.752165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.752165 (E_RNA) where: Base-Base interactions energy: -73.615 where: short stacking energy: -72.536 Base-Backbone interact. energy: 0.143 local terms energy: -121.280048 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -728.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.827920 (E_RNA) where: Base-Base interactions energy: -496.738 where: short stacking energy: -220.085 Base-Backbone interact. energy: -0.102 local terms energy: -231.988060 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -679.361711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.361711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.361711 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -193.686 Base-Backbone interact. energy: -0.745 local terms energy: -214.990239 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -648.645819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.645819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.645819 (E_RNA) where: Base-Base interactions energy: -457.962 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.286 local terms energy: -190.397589 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -44.402 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.783450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783450 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -180.169 Base-Backbone interact. energy: -0.336 local terms energy: -194.009164 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -582.298784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298784 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -186.941 Base-Backbone interact. energy: -0.869 local terms energy: -196.502615 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -47.102 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -546.172833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172833 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.852 local terms energy: -176.833673 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -442.770718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.770718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.770718 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -133.184 Base-Backbone interact. energy: 2.337 local terms energy: -154.601016 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -534.297222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297222 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -144.808 Base-Backbone interact. energy: -2.402 local terms energy: -178.854417 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -279.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.520402 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -72.777 Base-Backbone interact. energy: 0.807 local terms energy: -122.511205 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -184.778785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.778785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.778785 (E_RNA) where: Base-Base interactions energy: -56.337 where: short stacking energy: -51.938 Base-Backbone interact. energy: -1.986 local terms energy: -126.455439 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -727.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470947 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -226.113 Base-Backbone interact. energy: -1.242 local terms energy: -228.192008 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -67.335 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: 349 Temperature: 0.950000 Total energy: -669.079172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.079172 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -199.283 Base-Backbone interact. energy: -0.453 local terms energy: -190.261889 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -49.739 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -649.607064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.607064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.607064 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -186.495 Base-Backbone interact. energy: -1.052 local terms energy: -202.126676 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -592.709518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709518 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -176.111 Base-Backbone interact. energy: 2.167 local terms energy: -198.657869 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -54.194 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -600.440549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440549 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.324 local terms energy: -191.921599 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -547.702957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702957 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.390 local terms energy: -181.383496 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -459.866893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.866893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.866893 (E_RNA) where: Base-Base interactions energy: -273.727 where: short stacking energy: -143.107 Base-Backbone interact. energy: 0.862 local terms energy: -187.001760 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -28.810 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -506.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.505845 (E_RNA) where: Base-Base interactions energy: -352.457 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.363 local terms energy: -153.685059 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -38.124 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -276.572592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.572592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.572592 (E_RNA) where: Base-Base interactions energy: -152.049 where: short stacking energy: -70.881 Base-Backbone interact. energy: -1.791 local terms energy: -122.732071 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -16.371 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -179.089999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.089999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.089999 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -60.999 Base-Backbone interact. energy: 1.420 local terms energy: -111.391091 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: 6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -732.647334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.647334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.647334 (E_RNA) where: Base-Base interactions energy: -502.026 where: short stacking energy: -217.503 Base-Backbone interact. energy: -0.764 local terms energy: -229.857287 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -684.660156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.660156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.660156 (E_RNA) where: Base-Base interactions energy: -479.258 where: short stacking energy: -207.376 Base-Backbone interact. energy: -0.942 local terms energy: -204.460480 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -55.054 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -646.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.081470 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.056 local terms energy: -209.402305 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.642 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -609.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821833 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -190.353 Base-Backbone interact. energy: -0.572 local terms energy: -210.899204 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -27.860 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.132287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.132287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132287 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -173.658 Base-Backbone interact. energy: 3.147 local terms energy: -195.501603 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -24.482 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -547.210160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210160 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.224 local terms energy: -182.430925 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -528.425527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.425527 (E_RNA) where: Base-Base interactions energy: -354.622 where: short stacking energy: -160.757 Base-Backbone interact. energy: -1.127 local terms energy: -172.677134 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -443.251893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251893 (E_RNA) where: Base-Base interactions energy: -281.059 where: short stacking energy: -145.468 Base-Backbone interact. energy: -1.058 local terms energy: -161.134591 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -36.862 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -282.639105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.639105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.639105 (E_RNA) where: Base-Base interactions energy: -145.499 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.914 local terms energy: -136.226186 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.081 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -190.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.075343 (E_RNA) where: Base-Base interactions energy: -93.660 where: short stacking energy: -74.498 Base-Backbone interact. energy: -1.008 local terms energy: -95.407149 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -738.887079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.887079 (E_RNA) where: Base-Base interactions energy: -495.884 where: short stacking energy: -218.571 Base-Backbone interact. energy: 0.274 local terms energy: -243.276794 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -699.795367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.795367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.795367 (E_RNA) where: Base-Base interactions energy: -470.285 where: short stacking energy: -208.833 Base-Backbone interact. energy: -0.211 local terms energy: -229.299997 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -57.036 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -664.441991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.441991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.441991 (E_RNA) where: Base-Base interactions energy: -462.313 where: short stacking energy: -191.356 Base-Backbone interact. energy: -0.447 local terms energy: -201.682416 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -50.919 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -600.732075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732075 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -184.184 Base-Backbone interact. energy: -1.290 local terms energy: -189.298446 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -579.048219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048219 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -166.536 Base-Backbone interact. energy: -1.228 local terms energy: -194.493301 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -559.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075702 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -161.293 Base-Backbone interact. energy: 0.665 local terms energy: -193.610444 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -511.699917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699917 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -163.521 Base-Backbone interact. energy: 1.368 local terms energy: -160.343871 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -410.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.444787 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -109.530 Base-Backbone interact. energy: 0.528 local terms energy: -168.517911 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -304.212803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.212803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.212803 (E_RNA) where: Base-Base interactions energy: -173.307 where: short stacking energy: -94.780 Base-Backbone interact. energy: 0.700 local terms energy: -131.605814 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -198.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505641 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.327 local terms energy: -106.063479 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -720.101605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.101605 (E_RNA) where: Base-Base interactions energy: -486.974 where: short stacking energy: -224.186 Base-Backbone interact. energy: -0.750 local terms energy: -232.377507 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -71.691 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -683.799601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.799601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.799601 (E_RNA) where: Base-Base interactions energy: -485.678 where: short stacking energy: -206.052 Base-Backbone interact. energy: -0.372 local terms energy: -197.749363 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -28.758 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -667.343470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.343470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.343470 (E_RNA) where: Base-Base interactions energy: -455.180 where: short stacking energy: -187.638 Base-Backbone interact. energy: -0.659 local terms energy: -211.504258 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -582.140131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140131 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.128 local terms energy: -186.784423 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -44.725 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: 352 Temperature: 1.100000 Total energy: -564.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138386 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -170.346 Base-Backbone interact. energy: 0.110 local terms energy: -185.293914 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -38.666 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.433784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433784 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.119 local terms energy: -196.312898 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -42.955 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -490.929319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.929319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929319 (E_RNA) where: Base-Base interactions energy: -335.711 where: short stacking energy: -144.906 Base-Backbone interact. energy: 0.106 local terms energy: -155.324610 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -403.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.990473 (E_RNA) where: Base-Base interactions energy: -257.057 where: short stacking energy: -128.448 Base-Backbone interact. energy: -1.977 local terms energy: -144.956018 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -33.661 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -313.341230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.341230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.341230 (E_RNA) where: Base-Base interactions energy: -168.354 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.599 local terms energy: -144.388306 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -199.696071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.696071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.696071 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.513 local terms energy: -134.049232 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -2.934 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.136054 (E_RNA) where: Base-Base interactions energy: -499.165 where: short stacking energy: -220.350 Base-Backbone interact. energy: -1.138 local terms energy: -238.833699 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -67.360 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -669.553783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.553783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.553783 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -191.873 Base-Backbone interact. energy: -1.072 local terms energy: -203.759928 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -46.096 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: 353 Temperature: 1.000000 Total energy: -671.064795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.064795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.064795 (E_RNA) where: Base-Base interactions energy: -465.488 where: short stacking energy: -209.097 Base-Backbone interact. energy: -0.954 local terms energy: -204.622271 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -607.989735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989735 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.587 local terms energy: -200.178013 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -569.949858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949858 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -173.791 Base-Backbone interact. energy: 0.552 local terms energy: -182.989755 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -38.377 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -529.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788299 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.591 local terms energy: -192.782532 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -41.892 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -488.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330708 (E_RNA) where: Base-Base interactions energy: -322.108 where: short stacking energy: -146.107 Base-Backbone interact. energy: 0.946 local terms energy: -167.168014 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -370.448866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.448866 (E_RNA) where: Base-Base interactions energy: -231.987 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.570 local terms energy: -137.892428 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -22.458 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -307.042788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.042788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.042788 (E_RNA) where: Base-Base interactions energy: -161.112 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.484 local terms energy: -145.446652 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -19.100 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -197.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697002 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -70.913 Base-Backbone interact. energy: 1.592 local terms energy: -113.128200 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -731.526097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.526097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.526097 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.399 local terms energy: -237.315698 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -72.409 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -671.328676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.328676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.328676 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.999 local terms energy: -214.650392 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -623.544253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.544253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.544253 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -189.772 Base-Backbone interact. energy: -0.214 local terms energy: -205.480877 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -675.605820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.605820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.605820 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -188.850 Base-Backbone interact. energy: 1.456 local terms energy: -209.543993 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -562.212848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212848 (E_RNA) where: Base-Base interactions energy: -373.332 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.614 local terms energy: -188.266460 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -555.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293941 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.207 local terms energy: -179.115469 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.357 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -511.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916832 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -155.620 Base-Backbone interact. energy: 0.751 local terms energy: -187.709155 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -378.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894653 (E_RNA) where: Base-Base interactions energy: -241.490 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.599 local terms energy: -136.805381 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -302.946660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.946660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.946660 (E_RNA) where: Base-Base interactions energy: -163.597 where: short stacking energy: -83.697 Base-Backbone interact. energy: 0.021 local terms energy: -139.370708 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -195.796418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796418 (E_RNA) where: Base-Base interactions energy: -75.597 where: short stacking energy: -62.288 Base-Backbone interact. energy: -0.706 local terms energy: -119.493337 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -1.121 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: 355 Temperature: 0.900000 Total energy: -745.294539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.294539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.294539 (E_RNA) where: Base-Base interactions energy: -507.653 where: short stacking energy: -221.815 Base-Backbone interact. energy: 1.188 local terms energy: -238.828622 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -68.615 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -635.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.844719 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -197.820 Base-Backbone interact. energy: -0.059 local terms energy: -204.492567 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -58.568 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: 355 Temperature: 1.000000 Total energy: -655.649825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.649825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.649825 (E_RNA) where: Base-Base interactions energy: -465.704 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.758 local terms energy: -189.187422 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -646.559485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.559485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.559485 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -189.222 Base-Backbone interact. energy: -1.753 local terms energy: -192.028712 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -586.885110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.885110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885110 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -179.333 Base-Backbone interact. energy: 1.223 local terms energy: -200.213505 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.269 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -554.881600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881600 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -153.936 Base-Backbone interact. energy: 1.051 local terms energy: -178.191425 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -518.964636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964636 (E_RNA) where: Base-Base interactions energy: -340.230 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.387 local terms energy: -178.347233 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -343.597288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.597288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.597288 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -105.300 Base-Backbone interact. energy: 1.679 local terms energy: -128.203387 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -366.736411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.736411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.736411 (E_RNA) where: Base-Base interactions energy: -243.525 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.398 local terms energy: -122.813658 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -21.962 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -192.180354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.180354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.180354 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -61.178 Base-Backbone interact. energy: 4.646 local terms energy: -126.421954 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -742.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.368792 (E_RNA) where: Base-Base interactions energy: -510.132 where: short stacking energy: -224.755 Base-Backbone interact. energy: -0.813 local terms energy: -231.423515 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -653.776413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.776413 (E_RNA) where: Base-Base interactions energy: -451.098 where: short stacking energy: -195.078 Base-Backbone interact. energy: -0.183 local terms energy: -202.495752 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -657.060947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.060947 (E_RNA) where: Base-Base interactions energy: -452.669 where: short stacking energy: -184.433 Base-Backbone interact. energy: -0.347 local terms energy: -204.044673 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -54.977 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -619.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.953469 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -188.999 Base-Backbone interact. energy: -0.412 local terms energy: -207.891668 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -590.021445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021445 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -180.125 Base-Backbone interact. energy: -0.834 local terms energy: -180.408857 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -556.672106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672106 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.248 local terms energy: -183.349642 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -533.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605608 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -151.116 Base-Backbone interact. energy: -2.325 local terms energy: -165.173226 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -333.359582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.359582 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -87.294 Base-Backbone interact. energy: -0.185 local terms energy: -156.544299 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -18.835 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -360.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.642306 (E_RNA) where: Base-Base interactions energy: -227.352 where: short stacking energy: -104.933 Base-Backbone interact. energy: 1.068 local terms energy: -134.358687 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -169.074705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.074705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.074705 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.863 local terms energy: -106.411534 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: 6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -743.981048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.981048 (E_RNA) where: Base-Base interactions energy: -517.643 where: short stacking energy: -221.847 Base-Backbone interact. energy: 0.313 local terms energy: -226.651912 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -671.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387188 (E_RNA) where: Base-Base interactions energy: -471.764 where: short stacking energy: -203.958 Base-Backbone interact. energy: 0.500 local terms energy: -200.123774 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -56.018 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -615.631446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.631446 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -178.993 Base-Backbone interact. energy: -0.173 local terms energy: -205.855744 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -55.473 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -631.412947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.412947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.412947 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -181.302 Base-Backbone interact. energy: -0.372 local terms energy: -206.409617 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -574.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895794 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.351 local terms energy: -190.434902 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -27.765 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -543.351329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.351329 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.138 local terms energy: -183.386608 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -44.674 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: 357 Temperature: 1.200000 Total energy: -552.447239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447239 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.561 local terms energy: -190.660120 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -413.312088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.312088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.312088 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.480 local terms energy: -158.405735 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -361.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037967 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.509 local terms energy: -130.160346 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -186.662621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.662621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.662621 (E_RNA) where: Base-Base interactions energy: -74.842 where: short stacking energy: -66.810 Base-Backbone interact. energy: 6.661 local terms energy: -118.481677 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -2.068 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -743.559869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.559869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.559869 (E_RNA) where: Base-Base interactions energy: -504.073 where: short stacking energy: -220.603 Base-Backbone interact. energy: -1.256 local terms energy: -238.231251 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -678.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.032998 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -210.588 Base-Backbone interact. energy: 3.437 local terms energy: -195.965034 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -31.281 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -656.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.922939 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.378 local terms energy: -208.463834 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -596.492153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492153 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -173.345 Base-Backbone interact. energy: 0.967 local terms energy: -202.234211 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -568.178820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.178820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178820 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.217 local terms energy: -192.986218 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -40.337 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.366679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366679 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -167.322 Base-Backbone interact. energy: -1.102 local terms energy: -177.828992 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -554.948780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.948780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948780 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -177.253 Base-Backbone interact. energy: 0.190 local terms energy: -166.277118 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -48.706 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -386.954361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.954361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.954361 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -99.954 Base-Backbone interact. energy: 0.244 local terms energy: -170.620371 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -299.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.063909 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.650 local terms energy: -113.117949 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -3.365 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -195.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.923976 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -50.788 Base-Backbone interact. energy: 1.594 local terms energy: -129.697234 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -722.005463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.005463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.005463 (E_RNA) where: Base-Base interactions energy: -497.182 where: short stacking energy: -223.490 Base-Backbone interact. energy: -0.750 local terms energy: -224.074120 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -683.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.669803 (E_RNA) where: Base-Base interactions energy: -465.515 where: short stacking energy: -199.683 Base-Backbone interact. energy: -0.510 local terms energy: -217.645170 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -54.287 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -672.733061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.733061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.733061 (E_RNA) where: Base-Base interactions energy: -455.759 where: short stacking energy: -191.306 Base-Backbone interact. energy: -0.394 local terms energy: -216.579684 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -55.671 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -600.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703556 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -175.209 Base-Backbone interact. energy: 4.389 local terms energy: -186.753517 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -579.492432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492432 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -187.243 Base-Backbone interact. energy: -0.720 local terms energy: -189.284972 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -530.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.296191 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.118 local terms energy: -190.139721 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -524.441586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.441586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.441586 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.902 local terms energy: -170.474767 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -397.985479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.985479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.985479 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.324 local terms energy: -146.456146 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -288.754032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.754032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.754032 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.991 local terms energy: -126.726319 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -10.335 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -225.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.145510 (E_RNA) where: Base-Base interactions energy: -114.280 where: short stacking energy: -77.317 Base-Backbone interact. energy: -1.169 local terms energy: -109.696655 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 0.719 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -732.354534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.354534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.354534 (E_RNA) where: Base-Base interactions energy: -501.362 where: short stacking energy: -211.905 Base-Backbone interact. energy: -2.033 local terms energy: -228.959658 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -675.393724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.393724 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -194.157 Base-Backbone interact. energy: -1.811 local terms energy: -217.424658 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -609.411141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411141 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -187.453 Base-Backbone interact. energy: -0.126 local terms energy: -205.334255 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.445 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -631.785017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.785017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.785017 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -188.024 Base-Backbone interact. energy: -2.151 local terms energy: -191.384882 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.449 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -574.471959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471959 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -172.304 Base-Backbone interact. energy: -2.815 local terms energy: -182.566954 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -36.966 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -535.075836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.075836 (E_RNA) where: Base-Base interactions energy: -353.845 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.276 local terms energy: -180.955196 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -42.952 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -538.183233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183233 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.405 local terms energy: -182.126411 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -444.097831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097831 (E_RNA) where: Base-Base interactions energy: -306.998 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.073 local terms energy: -137.027485 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -296.904027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.904027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.904027 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -102.345 Base-Backbone interact. energy: -1.226 local terms energy: -137.071918 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -15.764 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -193.152986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152986 (E_RNA) where: Base-Base interactions energy: -74.206 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.477 local terms energy: -118.470252 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -740.811245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.811245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.811245 (E_RNA) where: Base-Base interactions energy: -515.509 where: short stacking energy: -222.368 Base-Backbone interact. energy: -1.199 local terms energy: -224.103619 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -34.512 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -676.328599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.328599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.328599 (E_RNA) where: Base-Base interactions energy: -461.697 where: short stacking energy: -197.501 Base-Backbone interact. energy: 0.502 local terms energy: -215.133715 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -617.453715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.453715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.453715 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -200.724 Base-Backbone interact. energy: 2.311 local terms energy: -208.448489 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -645.553802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.553802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.553802 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -188.496 Base-Backbone interact. energy: -0.155 local terms energy: -205.557629 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -568.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450123 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.794 local terms energy: -190.915915 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -522.512526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512526 (E_RNA) where: Base-Base interactions energy: -342.498 where: short stacking energy: -144.965 Base-Backbone interact. energy: -1.141 local terms energy: -178.873762 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -531.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036997 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.295 local terms energy: -177.068250 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -421.987291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.987291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.987291 (E_RNA) where: Base-Base interactions energy: -248.014 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.533 local terms energy: -173.439949 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -30.208 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -306.278556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278556 (E_RNA) where: Base-Base interactions energy: -158.975 where: short stacking energy: -94.333 Base-Backbone interact. energy: -1.816 local terms energy: -145.488180 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -21.342 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -192.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.508289 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -64.179 Base-Backbone interact. energy: 0.377 local terms energy: -115.185900 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -735.503909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.503909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.503909 (E_RNA) where: Base-Base interactions energy: -497.761 where: short stacking energy: -220.282 Base-Backbone interact. energy: -1.850 local terms energy: -235.893700 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -70.627 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -670.731120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.731120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.731120 (E_RNA) where: Base-Base interactions energy: -468.255 where: short stacking energy: -205.775 Base-Backbone interact. energy: 1.913 local terms energy: -204.389048 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -645.222902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.222902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.222902 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -188.088 Base-Backbone interact. energy: -1.012 local terms energy: -203.812096 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -611.625291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.625291 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -189.751 Base-Backbone interact. energy: 0.303 local terms energy: -199.298535 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -570.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299020 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -178.942 Base-Backbone interact. energy: -2.250 local terms energy: -176.783301 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -45.956 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -525.296836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.296836 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.443 local terms energy: -178.313291 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -40.613 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -535.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.897683 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -146.025 Base-Backbone interact. energy: 1.734 local terms energy: -165.179424 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -36.940 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: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -409.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.459336 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.596 local terms energy: -140.868621 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -276.077716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.077716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.077716 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -92.844 Base-Backbone interact. energy: -1.051 local terms energy: -124.823392 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -13.591 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: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -177.723071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.723071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.723071 (E_RNA) where: Base-Base interactions energy: -57.897 where: short stacking energy: -54.774 Base-Backbone interact. energy: 2.982 local terms energy: -122.808905 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -744.513808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.513808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.513808 (E_RNA) where: Base-Base interactions energy: -511.428 where: short stacking energy: -231.104 Base-Backbone interact. energy: -1.163 local terms energy: -231.923269 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -31.969 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -670.591933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.591933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.591933 (E_RNA) where: Base-Base interactions energy: -458.309 where: short stacking energy: -200.540 Base-Backbone interact. energy: -0.138 local terms energy: -212.145161 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -641.675798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.675798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.675798 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -185.133 Base-Backbone interact. energy: -0.669 local terms energy: -204.198281 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -50.623 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -584.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918971 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.166 local terms energy: -189.233054 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -53.547 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -564.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307952 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.644 local terms energy: -176.630168 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -536.265133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265133 (E_RNA) where: Base-Base interactions energy: -352.287 where: short stacking energy: -151.811 Base-Backbone interact. energy: 0.424 local terms energy: -184.402341 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -511.163201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163201 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -134.838 Base-Backbone interact. energy: 0.215 local terms energy: -174.483726 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -17.633 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -389.085365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085365 (E_RNA) where: Base-Base interactions energy: -252.247 where: short stacking energy: -118.288 Base-Backbone interact. energy: -1.411 local terms energy: -135.427777 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -20.973 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -264.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.715339 (E_RNA) where: Base-Base interactions energy: -136.297 where: short stacking energy: -67.835 Base-Backbone interact. energy: -0.714 local terms energy: -127.704374 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -177.892290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.892290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.892290 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.688 local terms energy: -123.959868 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -732.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.788884 (E_RNA) where: Base-Base interactions energy: -497.560 where: short stacking energy: -223.433 Base-Backbone interact. energy: -1.675 local terms energy: -233.554157 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -678.834889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.834889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.834889 (E_RNA) where: Base-Base interactions energy: -472.747 where: short stacking energy: -207.372 Base-Backbone interact. energy: 0.127 local terms energy: -206.215127 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -654.284182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.284182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.284182 (E_RNA) where: Base-Base interactions energy: -468.465 where: short stacking energy: -186.726 Base-Backbone interact. energy: -0.468 local terms energy: -185.351352 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.312 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.756047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756047 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -179.866 Base-Backbone interact. energy: 0.690 local terms energy: -175.666072 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -588.171000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171000 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.117 local terms energy: -192.118153 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -549.917410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917410 (E_RNA) where: Base-Base interactions energy: -368.604 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.764 local terms energy: -180.549341 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -504.857246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857246 (E_RNA) where: Base-Base interactions energy: -343.077 where: short stacking energy: -152.095 Base-Backbone interact. energy: 1.168 local terms energy: -162.948520 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -402.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080073 (E_RNA) where: Base-Base interactions energy: -264.177 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.700 local terms energy: -137.202704 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -311.212983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.212983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.212983 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.453 local terms energy: -141.848686 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -196.780404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.780404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.780404 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -64.557 Base-Backbone interact. energy: 0.624 local terms energy: -109.823659 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -6.443 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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -739.676976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.676976 (E_RNA) where: Base-Base interactions energy: -516.250 where: short stacking energy: -223.171 Base-Backbone interact. energy: -0.905 local terms energy: -222.522375 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -682.767403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.767403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767403 (E_RNA) where: Base-Base interactions energy: -471.819 where: short stacking energy: -207.018 Base-Backbone interact. energy: -0.515 local terms energy: -210.433683 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -56.919 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -655.397406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.397406 (E_RNA) where: Base-Base interactions energy: -453.316 where: short stacking energy: -192.423 Base-Backbone interact. energy: -0.396 local terms energy: -201.685074 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -616.791883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.791883 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -182.999 Base-Backbone interact. energy: -1.221 local terms energy: -188.664348 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.096 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -594.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.742490 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -177.639 Base-Backbone interact. energy: -0.771 local terms energy: -204.588562 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -56.378 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -545.624595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.624595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624595 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -157.118 Base-Backbone interact. energy: 0.174 local terms energy: -187.820633 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -543.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806736 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -142.715 Base-Backbone interact. energy: -1.416 local terms energy: -190.049877 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -27.610 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -431.134523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.134523 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -119.409 Base-Backbone interact. energy: -1.220 local terms energy: -164.849543 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -288.318711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.318711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.318711 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -79.331 Base-Backbone interact. energy: 2.611 local terms energy: -130.783311 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -176.127391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.127391 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.999 local terms energy: -106.202763 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -743.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.760661 (E_RNA) where: Base-Base interactions energy: -514.117 where: short stacking energy: -231.856 Base-Backbone interact. energy: -1.202 local terms energy: -228.441468 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -694.149561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.149561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.149561 (E_RNA) where: Base-Base interactions energy: -467.585 where: short stacking energy: -212.353 Base-Backbone interact. energy: 0.634 local terms energy: -227.197629 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -58.723 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -651.895531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.895531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.895531 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.166 local terms energy: -215.855696 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -63.356 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -611.457419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457419 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -176.395 Base-Backbone interact. energy: -2.183 local terms energy: -200.745883 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -31.767 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -593.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662135 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.366 local terms energy: -194.183130 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.719 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -515.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099357 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -136.257 Base-Backbone interact. energy: -1.642 local terms energy: -171.766454 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.144331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144331 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.276 local terms energy: -183.455890 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -51.245 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -453.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.410898 (E_RNA) where: Base-Base interactions energy: -280.049 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.483 local terms energy: -172.879133 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -289.976374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.976374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976374 (E_RNA) where: Base-Base interactions energy: -176.774 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.749 local terms energy: -112.453960 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -3.767 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -181.703454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.703454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.703454 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -46.458 Base-Backbone interact. energy: 1.374 local terms energy: -135.533568 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -739.450048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.450048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.450048 (E_RNA) where: Base-Base interactions energy: -507.448 where: short stacking energy: -213.366 Base-Backbone interact. energy: -0.208 local terms energy: -231.793367 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -68.930 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -684.067550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.067550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.067550 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.543 local terms energy: -208.470825 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -27.641 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -661.172740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.172740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.172740 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -195.605 Base-Backbone interact. energy: -0.767 local terms energy: -208.404811 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -636.136808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.136808 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -184.027 Base-Backbone interact. energy: -1.686 local terms energy: -213.459386 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -50.939 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -594.121379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121379 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -177.141 Base-Backbone interact. energy: 0.503 local terms energy: -182.473701 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -567.756564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756564 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -163.606 Base-Backbone interact. energy: 0.954 local terms energy: -198.306934 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -49.180 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -529.797962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797962 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -147.880 Base-Backbone interact. energy: 1.438 local terms energy: -164.400280 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -307.252262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252262 (E_RNA) where: Base-Base interactions energy: -167.335 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.483 local terms energy: -139.434241 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -400.239769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.239769 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -120.987 Base-Backbone interact. energy: 1.650 local terms energy: -143.379584 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -183.790118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.790118 (E_RNA) where: Base-Base interactions energy: -69.418 where: short stacking energy: -60.830 Base-Backbone interact. energy: 2.884 local terms energy: -117.255595 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -734.337505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.337505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.337505 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -219.009 Base-Backbone interact. energy: -1.163 local terms energy: -216.625241 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -72.395 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -695.403434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.403434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.403434 (E_RNA) where: Base-Base interactions energy: -487.537 where: short stacking energy: -208.286 Base-Backbone interact. energy: 0.695 local terms energy: -208.561274 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -645.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.700117 (E_RNA) where: Base-Base interactions energy: -461.636 where: short stacking energy: -201.021 Base-Backbone interact. energy: -0.670 local terms energy: -183.394623 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -23.087 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -613.810184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.810184 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.001 local terms energy: -196.010881 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -49.583 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -599.014368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014368 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.139 local terms energy: -185.964176 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -553.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172921 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.340 local terms energy: -190.647299 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -550.710645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710645 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.408 local terms energy: -182.056172 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -45.522 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -301.382813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.382813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.382813 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -87.975 Base-Backbone interact. energy: -0.668 local terms energy: -138.030511 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -379.152023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.152023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.152023 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -113.799 Base-Backbone interact. energy: 0.050 local terms energy: -145.244263 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -190.639852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.639852 (E_RNA) where: Base-Base interactions energy: -59.672 where: short stacking energy: -59.554 Base-Backbone interact. energy: 0.463 local terms energy: -131.430998 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -736.037781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.037781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.037781 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -222.884 Base-Backbone interact. energy: -0.385 local terms energy: -225.088721 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -64.844 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -678.884199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.884199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.884199 (E_RNA) where: Base-Base interactions energy: -472.550 where: short stacking energy: -196.282 Base-Backbone interact. energy: -1.125 local terms energy: -205.209351 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -648.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.443401 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -200.536 Base-Backbone interact. energy: 1.924 local terms energy: -192.118058 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -614.374119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.374119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.374119 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.512 local terms energy: -191.386942 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.246575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246575 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.931 local terms energy: -190.945602 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.337659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337659 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -166.866 Base-Backbone interact. energy: 1.216 local terms energy: -193.938447 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.445 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -547.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829309 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.224 local terms energy: -191.441998 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -424.551385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.551385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.551385 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.254 local terms energy: -146.694226 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -17.946 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: 369 Temperature: 1.300000 Total energy: -300.302503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302503 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.618 local terms energy: -142.001398 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -184.393221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.393221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.393221 (E_RNA) where: Base-Base interactions energy: -55.434 where: short stacking energy: -53.630 Base-Backbone interact. energy: 2.203 local terms energy: -131.162762 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -7.008 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -742.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.721039 (E_RNA) where: Base-Base interactions energy: -510.132 where: short stacking energy: -232.354 Base-Backbone interact. energy: -0.504 local terms energy: -232.085144 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -682.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.014871 (E_RNA) where: Base-Base interactions energy: -464.648 where: short stacking energy: -200.325 Base-Backbone interact. energy: 0.226 local terms energy: -217.592445 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -633.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.897511 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.244 local terms energy: -210.728723 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -624.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.172030 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.722 local terms energy: -189.546376 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -571.914563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.914563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914563 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.619 local terms energy: -188.236653 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -547.665444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665444 (E_RNA) where: Base-Base interactions energy: -350.386 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.379 local terms energy: -196.900526 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -538.455278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455278 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -166.281 Base-Backbone interact. energy: 0.304 local terms energy: -180.647344 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -445.309656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.309656 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -141.137 Base-Backbone interact. energy: -1.143 local terms energy: -167.191026 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -299.848629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.848629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848629 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.470 local terms energy: -157.353623 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -13.675 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -190.211457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.211457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.211457 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.858 local terms energy: -130.428399 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: 6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -753.893349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.893349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.893349 (E_RNA) where: Base-Base interactions energy: -514.745 where: short stacking energy: -226.079 Base-Backbone interact. energy: -0.604 local terms energy: -238.544260 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -684.823993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.823993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.823993 (E_RNA) where: Base-Base interactions energy: -471.202 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.197 local terms energy: -213.424981 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -626.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957258 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -184.506 Base-Backbone interact. energy: -1.487 local terms energy: -209.016940 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -637.340534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.340534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.340534 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.817 local terms energy: -201.183810 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -535.328744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328744 (E_RNA) where: Base-Base interactions energy: -377.287 where: short stacking energy: -155.970 Base-Backbone interact. energy: -2.198 local terms energy: -155.844006 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -568.225711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225711 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -162.324 Base-Backbone interact. energy: 0.255 local terms energy: -191.022864 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -549.364307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364307 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.509 local terms energy: -168.164915 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -396.806676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.806676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.806676 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.811 local terms energy: -152.536422 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -300.778448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.778448 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -92.177 Base-Backbone interact. energy: -3.233 local terms energy: -127.082944 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -10.675 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -183.168836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.168836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.168836 (E_RNA) where: Base-Base interactions energy: -63.505 where: short stacking energy: -57.256 Base-Backbone interact. energy: -1.181 local terms energy: -118.483457 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -745.735584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.735584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.735584 (E_RNA) where: Base-Base interactions energy: -522.694 where: short stacking energy: -218.018 Base-Backbone interact. energy: -2.304 local terms energy: -220.737723 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -666.128069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.128069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.128069 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -191.096 Base-Backbone interact. energy: -0.786 local terms energy: -201.923567 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -671.568698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.568698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.568698 (E_RNA) where: Base-Base interactions energy: -461.045 where: short stacking energy: -193.115 Base-Backbone interact. energy: 0.974 local terms energy: -211.497320 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -617.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.858574 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.623 local terms energy: -200.517560 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -591.588216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588216 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.404 local terms energy: -193.636488 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -551.382677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.382677 (E_RNA) where: Base-Base interactions energy: -368.615 where: short stacking energy: -171.275 Base-Backbone interact. energy: 1.364 local terms energy: -184.131632 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.025587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.025587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025587 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.455 local terms energy: -195.754684 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -28.377 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -397.848680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848680 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -124.911 Base-Backbone interact. energy: -1.700 local terms energy: -143.570193 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -318.146982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.146982 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -89.074 Base-Backbone interact. energy: 0.553 local terms energy: -121.698399 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.238 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: 372 Temperature: 1.350000 Total energy: -187.350024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.350024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.350024 (E_RNA) where: Base-Base interactions energy: -63.520 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.100 local terms energy: -123.729250 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -749.198526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.198526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.198526 (E_RNA) where: Base-Base interactions energy: -511.724 where: short stacking energy: -223.152 Base-Backbone interact. energy: -1.283 local terms energy: -236.191501 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -69.022 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: 373 Temperature: 0.950000 Total energy: -676.189522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.189522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.189522 (E_RNA) where: Base-Base interactions energy: -461.467 where: short stacking energy: -209.999 Base-Backbone interact. energy: -0.172 local terms energy: -214.550358 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -657.352780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.352780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.352780 (E_RNA) where: Base-Base interactions energy: -454.878 where: short stacking energy: -185.374 Base-Backbone interact. energy: -0.546 local terms energy: -201.929238 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -44.844 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -619.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.405178 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.370 local terms energy: -213.469961 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -53.182 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -587.340172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340172 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -166.331 Base-Backbone interact. energy: 0.861 local terms energy: -194.251779 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -40.226 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -549.521345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521345 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.175 local terms energy: -184.047995 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.127 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -507.969385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.969385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969385 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.549 local terms energy: -175.547856 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -390.580665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.580665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580665 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.580 local terms energy: -132.463672 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -332.575554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.575554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.575554 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -85.743 Base-Backbone interact. energy: 0.337 local terms energy: -140.824350 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -27.676 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -193.300541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.300541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.300541 (E_RNA) where: Base-Base interactions energy: -69.271 where: short stacking energy: -62.705 Base-Backbone interact. energy: -0.357 local terms energy: -123.671879 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -735.550338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.550338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.550338 (E_RNA) where: Base-Base interactions energy: -499.399 where: short stacking energy: -213.383 Base-Backbone interact. energy: -0.516 local terms energy: -235.635059 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -684.713325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.713325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.713325 (E_RNA) where: Base-Base interactions energy: -462.496 where: short stacking energy: -211.243 Base-Backbone interact. energy: 0.358 local terms energy: -222.575244 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -660.106857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.106857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.106857 (E_RNA) where: Base-Base interactions energy: -459.856 where: short stacking energy: -202.380 Base-Backbone interact. energy: -0.380 local terms energy: -199.870832 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -618.674384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.674384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.674384 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.142 local terms energy: -198.612232 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.724869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.724869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724869 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.029 local terms energy: -192.870376 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -572.442012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442012 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.098 local terms energy: -174.624225 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -30.045 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: 374 Temperature: 1.200000 Total energy: -532.299629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.299629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299629 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -157.606 Base-Backbone interact. energy: 0.858 local terms energy: -170.181957 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -368.646382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646382 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -121.144 Base-Backbone interact. energy: 0.364 local terms energy: -149.457026 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -329.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461330 (E_RNA) where: Base-Base interactions energy: -209.309 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.969 local terms energy: -119.182947 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -18.672 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -190.982976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.982976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.982976 (E_RNA) where: Base-Base interactions energy: -71.387 where: short stacking energy: -59.106 Base-Backbone interact. energy: 0.212 local terms energy: -119.807960 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -738.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.568676 (E_RNA) where: Base-Base interactions energy: -503.685 where: short stacking energy: -218.568 Base-Backbone interact. energy: -0.354 local terms energy: -234.529959 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -694.997284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.997284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.997284 (E_RNA) where: Base-Base interactions energy: -491.593 where: short stacking energy: -200.969 Base-Backbone interact. energy: -1.556 local terms energy: -201.848244 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -680.650719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.650719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.650719 (E_RNA) where: Base-Base interactions energy: -466.255 where: short stacking energy: -218.077 Base-Backbone interact. energy: 0.772 local terms energy: -215.167675 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -610.935660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.935660 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -175.562 Base-Backbone interact. energy: 0.152 local terms energy: -207.367451 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -56.876 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -602.706613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706613 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -172.665 Base-Backbone interact. energy: -1.806 local terms energy: -183.745856 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.979377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979377 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -157.939 Base-Backbone interact. energy: 1.015 local terms energy: -173.663608 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -550.596138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596138 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.671 local terms energy: -182.570320 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -364.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958895 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -118.439 Base-Backbone interact. energy: 1.853 local terms energy: -145.506172 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -22.347 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -345.703328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.703328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.703328 (E_RNA) where: Base-Base interactions energy: -205.101 where: short stacking energy: -93.126 Base-Backbone interact. energy: 1.100 local terms energy: -141.702809 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -206.081853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.081853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081853 (E_RNA) where: Base-Base interactions energy: -95.700 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.139 local terms energy: -110.242520 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.453 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -752.868237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.868237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.868237 (E_RNA) where: Base-Base interactions energy: -511.053 where: short stacking energy: -226.732 Base-Backbone interact. energy: -0.600 local terms energy: -241.215265 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -696.301272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.301272 (E_RNA) where: Base-Base interactions energy: -485.814 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.700 local terms energy: -209.787196 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -676.774782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.774782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.774782 (E_RNA) where: Base-Base interactions energy: -466.514 where: short stacking energy: -202.193 Base-Backbone interact. energy: 0.261 local terms energy: -210.521234 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -607.047946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047946 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -186.039 Base-Backbone interact. energy: -0.303 local terms energy: -198.180323 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -589.850674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850674 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -169.610 Base-Backbone interact. energy: -1.219 local terms energy: -191.766421 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.922 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359244 (E_RNA) where: Base-Base interactions energy: -350.294 where: short stacking energy: -152.818 Base-Backbone interact. energy: -1.355 local terms energy: -176.710124 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -559.302038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302038 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.031 local terms energy: -175.559671 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -370.482342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482342 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -123.172 Base-Backbone interact. energy: -0.334 local terms energy: -143.595174 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -222.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128120 (E_RNA) where: Base-Base interactions energy: -104.490 where: short stacking energy: -65.771 Base-Backbone interact. energy: 1.844 local terms energy: -119.482412 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -289.686131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.686131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.686131 (E_RNA) where: Base-Base interactions energy: -153.805 where: short stacking energy: -91.531 Base-Backbone interact. energy: 1.474 local terms energy: -137.354901 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.927 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -745.281720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.281720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.281720 (E_RNA) where: Base-Base interactions energy: -506.395 where: short stacking energy: -227.940 Base-Backbone interact. energy: 1.497 local terms energy: -240.383903 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -661.253322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.253322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.253322 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -203.978 Base-Backbone interact. energy: -0.280 local terms energy: -206.078684 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -28.432 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -654.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.211520 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -180.032 Base-Backbone interact. energy: -1.580 local terms energy: -207.923919 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.411123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411123 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -188.602 Base-Backbone interact. energy: 4.008 local terms energy: -209.359616 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610602 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.600 local terms energy: -197.376212 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -573.928847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.928847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928847 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.810 local terms energy: -183.881996 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -516.215533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.215533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.215533 (E_RNA) where: Base-Base interactions energy: -339.407 where: short stacking energy: -146.969 Base-Backbone interact. energy: -2.220 local terms energy: -174.588787 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -395.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192919 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -124.795 Base-Backbone interact. energy: -1.128 local terms energy: -150.591531 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -195.460887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.460887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.460887 (E_RNA) where: Base-Base interactions energy: -64.800 where: short stacking energy: -53.741 Base-Backbone interact. energy: -1.007 local terms energy: -129.653809 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -7.328 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -272.968210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.968210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.968210 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -62.698 Base-Backbone interact. energy: 0.996 local terms energy: -119.747954 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -742.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.752124 (E_RNA) where: Base-Base interactions energy: -508.465 where: short stacking energy: -212.910 Base-Backbone interact. energy: 0.540 local terms energy: -234.826480 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -31.575 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -664.629766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.629766 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -190.242 Base-Backbone interact. energy: -0.227 local terms energy: -209.529737 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -49.711 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -654.368790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.368790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.368790 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -188.118 Base-Backbone interact. energy: -1.271 local terms energy: -200.553334 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -615.251299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.251299 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -193.251 Base-Backbone interact. energy: -1.226 local terms energy: -202.190613 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -599.463747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463747 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -173.538 Base-Backbone interact. energy: -1.014 local terms energy: -182.749675 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -28.977 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -556.005276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005276 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.523 local terms energy: -172.560669 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.444730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444730 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.667 local terms energy: -161.484698 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -397.685943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685943 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -115.333 Base-Backbone interact. energy: -2.933 local terms energy: -159.822421 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -299.058011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.058011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058011 (E_RNA) where: Base-Base interactions energy: -169.206 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.247 local terms energy: -129.605774 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -198.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.416245 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -58.215 Base-Backbone interact. energy: 0.244 local terms energy: -115.085329 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -739.618582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.618582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.618582 (E_RNA) where: Base-Base interactions energy: -516.816 where: short stacking energy: -225.918 Base-Backbone interact. energy: -0.495 local terms energy: -222.307914 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -66.179 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: 379 Temperature: 0.950000 Total energy: -660.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.676287 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -192.091 Base-Backbone interact. energy: -1.161 local terms energy: -208.112847 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -667.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.552113 (E_RNA) where: Base-Base interactions energy: -454.025 where: short stacking energy: -197.859 Base-Backbone interact. energy: -0.935 local terms energy: -212.591536 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -50.065 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -613.498232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498232 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.052 local terms energy: -209.813035 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -55.220 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -589.615005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615005 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -180.437 Base-Backbone interact. energy: -0.620 local terms energy: -186.063025 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -582.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116634 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.070 local terms energy: -200.791628 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -508.011212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.011212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011212 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.711 local terms energy: -163.420277 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -394.718501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.718501 (E_RNA) where: Base-Base interactions energy: -236.105 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.261 local terms energy: -158.352462 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -297.316772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.316772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.316772 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.104 local terms energy: -139.764604 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -200.003086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.003086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.003086 (E_RNA) where: Base-Base interactions energy: -71.615 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.686 local terms energy: -127.702400 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -736.560865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.560865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.560865 (E_RNA) where: Base-Base interactions energy: -512.248 where: short stacking energy: -228.854 Base-Backbone interact. energy: -0.659 local terms energy: -223.653510 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -68.468 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -676.436631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.436631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.436631 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -203.003 Base-Backbone interact. energy: 0.908 local terms energy: -211.834649 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -52.722 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: 380 Temperature: 1.000000 Total energy: -657.382078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.382078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.382078 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.337 local terms energy: -212.247266 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -602.703647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703647 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.721 local terms energy: -196.559962 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -58.632 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: 380 Temperature: 1.100000 Total energy: -578.388377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388377 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -157.616 Base-Backbone interact. energy: -1.453 local terms energy: -182.632339 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.683881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683881 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -186.111 Base-Backbone interact. energy: -0.879 local terms energy: -169.870159 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -530.148501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148501 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -155.255 Base-Backbone interact. energy: 0.371 local terms energy: -178.396501 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -407.501356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.501356 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.934 local terms energy: -160.279218 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -306.009468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.009468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.009468 (E_RNA) where: Base-Base interactions energy: -169.267 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.734 local terms energy: -136.007664 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -189.123989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.123989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.123989 (E_RNA) where: Base-Base interactions energy: -62.495 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.996 local terms energy: -125.633260 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -741.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.179934 (E_RNA) where: Base-Base interactions energy: -507.813 where: short stacking energy: -222.143 Base-Backbone interact. energy: 0.351 local terms energy: -233.718782 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -660.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.176407 (E_RNA) where: Base-Base interactions energy: -456.776 where: short stacking energy: -194.274 Base-Backbone interact. energy: -1.471 local terms energy: -201.929047 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -661.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.762544 (E_RNA) where: Base-Base interactions energy: -456.755 where: short stacking energy: -204.811 Base-Backbone interact. energy: -0.521 local terms energy: -204.486898 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -609.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498477 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -180.229 Base-Backbone interact. energy: 0.895 local terms energy: -214.376729 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -57.038 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -593.904780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904780 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.186 local terms energy: -196.291100 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -571.230205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230205 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -171.731 Base-Backbone interact. energy: 0.400 local terms energy: -189.487511 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -507.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.192895 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -135.422 Base-Backbone interact. energy: 0.354 local terms energy: -152.997562 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -29.989 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: 381 Temperature: 1.250000 Total energy: -390.915800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915800 (E_RNA) where: Base-Base interactions energy: -250.170 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.846 local terms energy: -138.900394 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -22.307 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -270.482177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.482177 (E_RNA) where: Base-Base interactions energy: -139.326 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.714 local terms energy: -130.442152 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -201.753853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.753853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.753853 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -61.685 Base-Backbone interact. energy: -0.683 local terms energy: -129.013441 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -9.331 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -747.877386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.877386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.877386 (E_RNA) where: Base-Base interactions energy: -504.590 where: short stacking energy: -227.080 Base-Backbone interact. energy: 0.730 local terms energy: -244.016590 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -67.029 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -663.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.138833 (E_RNA) where: Base-Base interactions energy: -449.599 where: short stacking energy: -201.602 Base-Backbone interact. energy: -0.569 local terms energy: -212.971335 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -611.840714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840714 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.433 local terms energy: -205.869304 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -648.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.638248 (E_RNA) where: Base-Base interactions energy: -453.682 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.187 local terms energy: -194.769416 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -580.247356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247356 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.926 local terms energy: -188.212066 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.149991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149991 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.868 local terms energy: -190.623609 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -501.878576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.878576 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.066 local terms energy: -185.075774 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -358.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763240 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -102.667 Base-Backbone interact. energy: -1.214 local terms energy: -145.806144 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -16.130 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -233.262112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.262112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262112 (E_RNA) where: Base-Base interactions energy: -100.167 where: short stacking energy: -66.569 Base-Backbone interact. energy: 6.552 local terms energy: -139.646609 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -189.704600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.704600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.704600 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.104 local terms energy: -117.244799 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -728.347511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.347511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.347511 (E_RNA) where: Base-Base interactions energy: -502.108 where: short stacking energy: -219.411 Base-Backbone interact. energy: -0.501 local terms energy: -225.737805 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -660.598458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.598458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.598458 (E_RNA) where: Base-Base interactions energy: -460.235 where: short stacking energy: -199.897 Base-Backbone interact. energy: 1.010 local terms energy: -201.373276 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -29.404 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -623.361011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.361011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361011 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -194.409 Base-Backbone interact. energy: -0.869 local terms energy: -206.732687 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -631.964050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.964050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.964050 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.764 local terms energy: -197.202435 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -644.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.106649 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.773 local terms energy: -204.286820 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -562.310776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310776 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.934 local terms energy: -184.429783 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -508.961921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961921 (E_RNA) where: Base-Base interactions energy: -333.540 where: short stacking energy: -138.385 Base-Backbone interact. energy: -1.421 local terms energy: -174.000649 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -351.169847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169847 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.367 local terms energy: -156.963078 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -215.216443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.216443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216443 (E_RNA) where: Base-Base interactions energy: -91.838 where: short stacking energy: -55.199 Base-Backbone interact. energy: 0.068 local terms energy: -123.446577 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -7.491 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -200.884939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.884939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884939 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.403 local terms energy: -125.758516 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -729.084327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.084327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.084327 (E_RNA) where: Base-Base interactions energy: -500.092 where: short stacking energy: -228.094 Base-Backbone interact. energy: -0.518 local terms energy: -228.473762 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -69.192 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: 384 Temperature: 0.950000 Total energy: -670.185009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.185009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.185009 (E_RNA) where: Base-Base interactions energy: -463.420 where: short stacking energy: -198.235 Base-Backbone interact. energy: -2.097 local terms energy: -204.667503 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -626.660949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.660949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.660949 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.257 local terms energy: -211.005802 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -600.801025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801025 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -183.999 Base-Backbone interact. energy: -2.025 local terms energy: -190.135341 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.321 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: 384 Temperature: 1.100000 Total energy: -628.253107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.253107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.253107 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.320 local terms energy: -201.985576 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -50.579 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -535.458213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.458213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.458213 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -156.584 Base-Backbone interact. energy: -1.309 local terms energy: -167.085428 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -518.308183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.308183 (E_RNA) where: Base-Base interactions energy: -348.553 where: short stacking energy: -128.846 Base-Backbone interact. energy: 3.182 local terms energy: -172.937455 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -364.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.030509 (E_RNA) where: Base-Base interactions energy: -220.284 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.323 local terms energy: -143.424233 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -189.193110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.193110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.193110 (E_RNA) where: Base-Base interactions energy: -76.370 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.866 local terms energy: -111.957613 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -186.452416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.452416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.452416 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -52.125 Base-Backbone interact. energy: -2.521 local terms energy: -113.862587 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: 4.697 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -747.465687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.465687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.465687 (E_RNA) where: Base-Base interactions energy: -508.987 where: short stacking energy: -218.767 Base-Backbone interact. energy: 0.564 local terms energy: -239.042599 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -70.858 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -678.409840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.409840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.409840 (E_RNA) where: Base-Base interactions energy: -465.320 where: short stacking energy: -204.138 Base-Backbone interact. energy: -1.188 local terms energy: -211.901619 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -54.588 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -625.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.862152 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -186.823 Base-Backbone interact. energy: -1.673 local terms energy: -216.427231 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -56.960 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -613.479265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.479265 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -182.322 Base-Backbone interact. energy: 0.296 local terms energy: -207.163422 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -617.742718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.742718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742718 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.731 local terms energy: -185.513671 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -548.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113056 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.693 local terms energy: -162.161874 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -503.300870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300870 (E_RNA) where: Base-Base interactions energy: -335.268 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.114 local terms energy: -167.919079 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -400.103696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.103696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.103696 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.329 local terms energy: -162.755144 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -190.517981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.517981 (E_RNA) where: Base-Base interactions energy: -66.953 where: short stacking energy: -55.475 Base-Backbone interact. energy: -1.383 local terms energy: -122.181826 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -197.899393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.899393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.899393 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -50.972 Base-Backbone interact. energy: 0.953 local terms energy: -121.926193 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: 5.675 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: 386 Temperature: 0.900000 Total energy: -734.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.054240 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -226.528 Base-Backbone interact. energy: -0.553 local terms energy: -237.257779 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -74.295 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: 386 Temperature: 0.950000 Total energy: -689.911017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.911017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.911017 (E_RNA) where: Base-Base interactions energy: -476.853 where: short stacking energy: -208.635 Base-Backbone interact. energy: 3.309 local terms energy: -216.366401 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -635.905434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.905434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905434 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -195.677 Base-Backbone interact. energy: -0.359 local terms energy: -215.567345 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -611.305959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.305959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305959 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.228 local terms energy: -197.861893 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -627.774609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.774609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.774609 (E_RNA) where: Base-Base interactions energy: -446.341 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.481 local terms energy: -180.952170 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -44.071 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -540.205869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.205869 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.515 local terms energy: -158.458984 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -515.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307023 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.839 local terms energy: -157.810016 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -378.055106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055106 (E_RNA) where: Base-Base interactions energy: -228.231 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.266 local terms energy: -149.558625 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -225.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.704914 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.966 local terms energy: -126.368847 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -192.978458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.978458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.978458 (E_RNA) where: Base-Base interactions energy: -93.020 where: short stacking energy: -60.829 Base-Backbone interact. energy: -3.166 local terms energy: -96.791512 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -731.251407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.251407 (E_RNA) where: Base-Base interactions energy: -505.135 where: short stacking energy: -232.114 Base-Backbone interact. energy: -1.306 local terms energy: -224.810761 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -69.918 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: 387 Temperature: 0.950000 Total energy: -667.659546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.659546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.659546 (E_RNA) where: Base-Base interactions energy: -459.651 where: short stacking energy: -194.867 Base-Backbone interact. energy: 0.120 local terms energy: -208.128234 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -636.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.105920 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -200.566 Base-Backbone interact. energy: -2.977 local terms energy: -208.439283 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -649.091350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.091350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.091350 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.796 local terms energy: -204.689964 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.995 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -589.163593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163593 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -175.131 Base-Backbone interact. energy: 1.250 local terms energy: -201.652265 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -57.088 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -533.492230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492230 (E_RNA) where: Base-Base interactions energy: -357.107 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.366 local terms energy: -176.019721 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -513.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208623 (E_RNA) where: Base-Base interactions energy: -345.026 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.096 local terms energy: -168.087182 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -42.952 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -391.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580551 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -126.448 Base-Backbone interact. energy: 1.036 local terms energy: -155.241813 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -221.596261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.596261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.596261 (E_RNA) where: Base-Base interactions energy: -84.193 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.989 local terms energy: -136.413629 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -190.295796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.295796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.295796 (E_RNA) where: Base-Base interactions energy: -79.727 where: short stacking energy: -59.588 Base-Backbone interact. energy: 0.216 local terms energy: -110.785164 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: 0.008 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -737.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.726702 (E_RNA) where: Base-Base interactions energy: -510.929 where: short stacking energy: -227.363 Base-Backbone interact. energy: 0.036 local terms energy: -226.834323 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -68.478 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -677.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.473627 (E_RNA) where: Base-Base interactions energy: -470.336 where: short stacking energy: -211.826 Base-Backbone interact. energy: -0.976 local terms energy: -206.162131 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -51.183 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: 388 Temperature: 1.000000 Total energy: -663.335101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.335101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.335101 (E_RNA) where: Base-Base interactions energy: -467.883 where: short stacking energy: -189.896 Base-Backbone interact. energy: -1.033 local terms energy: -194.418611 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -601.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477052 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -193.171 Base-Backbone interact. energy: -1.380 local terms energy: -200.488399 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -572.442375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442375 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -178.369 Base-Backbone interact. energy: 0.839 local terms energy: -192.264823 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -47.425 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -582.219195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219195 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.903 local terms energy: -184.791463 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -52.456 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -535.463257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.463257 (E_RNA) where: Base-Base interactions energy: -361.230 where: short stacking energy: -158.224 Base-Backbone interact. energy: -1.905 local terms energy: -172.328444 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -407.952951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.952951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.952951 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.779 local terms energy: -147.440025 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -205.708437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.708437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708437 (E_RNA) where: Base-Base interactions energy: -75.011 where: short stacking energy: -68.440 Base-Backbone interact. energy: -1.576 local terms energy: -129.120827 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -193.921464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.921464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.921464 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -66.087 Base-Backbone interact. energy: 1.681 local terms energy: -114.804119 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: 6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -744.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.084447 (E_RNA) where: Base-Base interactions energy: -518.891 where: short stacking energy: -237.097 Base-Backbone interact. energy: -0.717 local terms energy: -224.476323 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -69.811 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -667.443494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.443494 (E_RNA) where: Base-Base interactions energy: -470.905 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.603 local terms energy: -195.935295 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -47.532 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -675.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.683057 (E_RNA) where: Base-Base interactions energy: -464.672 where: short stacking energy: -193.623 Base-Backbone interact. energy: -2.174 local terms energy: -208.836505 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -604.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342886 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.973 local terms energy: -202.152918 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -53.426 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.098925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098925 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -158.719 Base-Backbone interact. energy: 0.483 local terms energy: -193.748352 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -45.925 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -545.174148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174148 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -169.226 Base-Backbone interact. energy: -1.122 local terms energy: -173.857791 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -521.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.960167 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.737 local terms energy: -177.637470 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -418.769265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.769265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.769265 (E_RNA) where: Base-Base interactions energy: -260.760 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.717 local terms energy: -157.292414 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -242.193381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.193381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.193381 (E_RNA) where: Base-Base interactions energy: -119.681 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.123 local terms energy: -122.389431 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -208.404613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.404613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.404613 (E_RNA) where: Base-Base interactions energy: -84.119 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.921 local terms energy: -123.364617 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -743.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.906677 (E_RNA) where: Base-Base interactions energy: -509.141 where: short stacking energy: -221.158 Base-Backbone interact. energy: -0.864 local terms energy: -233.901966 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -69.836 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -674.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.050484 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -193.411 Base-Backbone interact. energy: -0.872 local terms energy: -205.751688 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -31.462 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -622.985066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.985066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985066 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -184.109 Base-Backbone interact. energy: -0.587 local terms energy: -200.246398 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.390 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -659.488202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.488202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.488202 (E_RNA) where: Base-Base interactions energy: -466.534 where: short stacking energy: -189.737 Base-Backbone interact. energy: 0.741 local terms energy: -193.695900 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -583.035234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035234 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -169.452 Base-Backbone interact. energy: -1.096 local terms energy: -195.996620 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -50.156 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: 390 Temperature: 1.150000 Total energy: -541.819565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819565 (E_RNA) where: Base-Base interactions energy: -355.411 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.104 local terms energy: -186.304526 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -542.734824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734824 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -161.016 Base-Backbone interact. energy: -1.171 local terms energy: -171.811873 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -420.861308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.861308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.861308 (E_RNA) where: Base-Base interactions energy: -260.690 where: short stacking energy: -123.436 Base-Backbone interact. energy: 0.135 local terms energy: -160.306550 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -23.313 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: 390 Temperature: 1.300000 Total energy: -246.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.187557 (E_RNA) where: Base-Base interactions energy: -116.280 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.945 local terms energy: -128.961994 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -12.927 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -195.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.314432 (E_RNA) where: Base-Base interactions energy: -77.931 where: short stacking energy: -53.700 Base-Backbone interact. energy: 5.696 local terms energy: -123.079136 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -733.404204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.404204 (E_RNA) where: Base-Base interactions energy: -498.507 where: short stacking energy: -217.774 Base-Backbone interact. energy: -0.799 local terms energy: -234.097826 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -33.136 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -679.180871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.180871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.180871 (E_RNA) where: Base-Base interactions energy: -473.146 where: short stacking energy: -203.538 Base-Backbone interact. energy: 0.411 local terms energy: -206.445852 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -51.037 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -639.170068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.170068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.170068 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -174.943 Base-Backbone interact. energy: -1.457 local terms energy: -211.841385 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -666.206219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.206219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.206219 (E_RNA) where: Base-Base interactions energy: -469.389 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.587 local terms energy: -196.230806 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -555.171714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171714 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.391 local terms energy: -177.718140 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -520.801461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801461 (E_RNA) where: Base-Base interactions energy: -353.097 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.142 local terms energy: -167.562366 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -502.113540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113540 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.115 local terms energy: -158.908391 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -358.508404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.508404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.508404 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -113.068 Base-Backbone interact. energy: 0.320 local terms energy: -144.692177 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -193.985010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.985010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.985010 (E_RNA) where: Base-Base interactions energy: -74.756 where: short stacking energy: -51.967 Base-Backbone interact. energy: -0.573 local terms energy: -118.656553 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: 6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -194.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.738717 (E_RNA) where: Base-Base interactions energy: -57.100 where: short stacking energy: -51.596 Base-Backbone interact. energy: -1.444 local terms energy: -136.193907 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: 1.369 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: 392 Temperature: 0.900000 Total energy: -737.430464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.430464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.430464 (E_RNA) where: Base-Base interactions energy: -503.927 where: short stacking energy: -228.198 Base-Backbone interact. energy: -0.569 local terms energy: -232.935119 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -70.528 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: 392 Temperature: 0.950000 Total energy: -665.346457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.346457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.346457 (E_RNA) where: Base-Base interactions energy: -457.849 where: short stacking energy: -190.863 Base-Backbone interact. energy: -1.265 local terms energy: -206.232017 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -662.544011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.544011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544011 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -180.272 Base-Backbone interact. energy: -0.169 local terms energy: -209.738195 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -48.443 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -609.748633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.748633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.748633 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -188.451 Base-Backbone interact. energy: -0.871 local terms energy: -190.818592 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -547.920138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.920138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.920138 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -150.206 Base-Backbone interact. energy: 1.374 local terms energy: -182.784220 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -550.573248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.573248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573248 (E_RNA) where: Base-Base interactions energy: -373.135 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.721 local terms energy: -176.716960 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -510.398147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.398147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398147 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -141.581 Base-Backbone interact. energy: 0.060 local terms energy: -176.555291 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -37.763 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -379.629754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.629754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629754 (E_RNA) where: Base-Base interactions energy: -225.941 where: short stacking energy: -111.075 Base-Backbone interact. energy: -0.768 local terms energy: -152.920044 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -211.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.733358 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -81.280 Base-Backbone interact. energy: 0.846 local terms energy: -119.420554 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -2.300 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -184.689347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.689347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.689347 (E_RNA) where: Base-Base interactions energy: -54.576 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.164 local terms energy: -129.949688 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -12.587 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: 393 Temperature: 0.900000 Total energy: -748.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.316565 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -217.592 Base-Backbone interact. energy: -1.169 local terms energy: -237.156697 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -69.104 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -673.362224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.362224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.362224 (E_RNA) where: Base-Base interactions energy: -465.597 where: short stacking energy: -208.365 Base-Backbone interact. energy: -0.194 local terms energy: -207.571403 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -51.243 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -651.525742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.525742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.525742 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.455 local terms energy: -199.653848 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -613.006364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.006364 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -185.648 Base-Backbone interact. energy: -0.192 local terms energy: -193.756094 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -569.893055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.893055 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.577 local terms energy: -182.779251 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -568.553485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553485 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.528 local terms energy: -176.856302 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -513.785800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785800 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -148.497 Base-Backbone interact. energy: 3.049 local terms energy: -171.763521 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -364.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.393958 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -106.315 Base-Backbone interact. energy: -1.784 local terms energy: -139.868497 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -237.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996724 (E_RNA) where: Base-Base interactions energy: -105.125 where: short stacking energy: -79.837 Base-Backbone interact. energy: 2.644 local terms energy: -135.515408 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -181.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.313638 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.209 local terms energy: -110.081344 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: 2.513 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: 394 Temperature: 0.900000 Total energy: -731.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482137 (E_RNA) where: Base-Base interactions energy: -500.616 where: short stacking energy: -220.302 Base-Backbone interact. energy: 0.613 local terms energy: -231.479558 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -683.100218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.100218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.100218 (E_RNA) where: Base-Base interactions energy: -474.179 where: short stacking energy: -196.804 Base-Backbone interact. energy: -0.414 local terms energy: -208.507348 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -639.354385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.354385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.354385 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -181.242 Base-Backbone interact. energy: -0.419 local terms energy: -192.471839 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -611.449617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449617 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -184.082 Base-Backbone interact. energy: -1.198 local terms energy: -203.591582 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -54.097 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -587.494033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494033 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -169.757 Base-Backbone interact. energy: 0.404 local terms energy: -199.131635 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -560.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308352 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.906 local terms energy: -184.652786 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -510.281118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281118 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -157.066 Base-Backbone interact. energy: -1.836 local terms energy: -177.085815 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -380.097115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.097115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.097115 (E_RNA) where: Base-Base interactions energy: -222.358 where: short stacking energy: -96.237 Base-Backbone interact. energy: 0.327 local terms energy: -158.066123 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -198.764372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.764372 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -44.483 Base-Backbone interact. energy: -1.506 local terms energy: -134.410236 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 0.359 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -181.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.441465 (E_RNA) where: Base-Base interactions energy: -63.580 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.168 local terms energy: -117.693816 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -730.226643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.226643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.226643 (E_RNA) where: Base-Base interactions energy: -496.327 where: short stacking energy: -224.567 Base-Backbone interact. energy: -1.178 local terms energy: -232.722259 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -69.566 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -682.726188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.726188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.726188 (E_RNA) where: Base-Base interactions energy: -479.868 where: short stacking energy: -201.764 Base-Backbone interact. energy: -0.006 local terms energy: -202.851935 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -644.473094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.473094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.473094 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -191.912 Base-Backbone interact. energy: 0.540 local terms energy: -196.040106 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -620.892599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.892599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.892599 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -186.158 Base-Backbone interact. energy: -1.000 local terms energy: -207.261021 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643095 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -162.183 Base-Backbone interact. energy: -1.224 local terms energy: -193.651565 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -570.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218216 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.387 local terms energy: -188.459593 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -46.570 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: -545.253366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.253366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253366 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -158.731 Base-Backbone interact. energy: 0.913 local terms energy: -174.139327 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -37.343 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -357.002340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.002340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.002340 (E_RNA) where: Base-Base interactions energy: -208.752 where: short stacking energy: -94.717 Base-Backbone interact. energy: 0.451 local terms energy: -148.701453 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -194.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.525002 (E_RNA) where: Base-Base interactions energy: -64.079 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.917 local terms energy: -129.528634 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -188.120758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.120758 (E_RNA) where: Base-Base interactions energy: -74.744 where: short stacking energy: -67.464 Base-Backbone interact. energy: 7.085 local terms energy: -120.461357 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -739.500360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.500360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.500360 (E_RNA) where: Base-Base interactions energy: -503.857 where: short stacking energy: -231.338 Base-Backbone interact. energy: -0.854 local terms energy: -234.789225 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -683.024468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.024468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.024468 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -197.841 Base-Backbone interact. energy: -0.187 local terms energy: -214.545341 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -656.357169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.357169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.357169 (E_RNA) where: Base-Base interactions energy: -458.845 where: short stacking energy: -196.624 Base-Backbone interact. energy: -0.555 local terms energy: -196.957286 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -601.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540562 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -183.369 Base-Backbone interact. energy: -0.934 local terms energy: -196.373145 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -593.688260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688260 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -178.533 Base-Backbone interact. energy: -1.117 local terms energy: -200.303532 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -553.583970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583970 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -166.786 Base-Backbone interact. energy: 1.012 local terms energy: -169.592354 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -41.492 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -534.177613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.177613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177613 (E_RNA) where: Base-Base interactions energy: -349.912 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.022 local terms energy: -184.243544 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -357.591261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591261 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.859 local terms energy: -138.843958 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -200.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.684552 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -63.391 Base-Backbone interact. energy: 2.505 local terms energy: -135.011244 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -5.678 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -193.106875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.106875 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -58.592 Base-Backbone interact. energy: 0.696 local terms energy: -127.549023 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -0.905 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -737.394580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.394580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.394580 (E_RNA) where: Base-Base interactions energy: -511.473 where: short stacking energy: -228.044 Base-Backbone interact. energy: 0.869 local terms energy: -226.789827 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -676.523042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.523042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.523042 (E_RNA) where: Base-Base interactions energy: -468.039 where: short stacking energy: -194.761 Base-Backbone interact. energy: -0.470 local terms energy: -208.014696 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -59.138 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: 397 Temperature: 1.000000 Total energy: -669.445694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.445694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445694 (E_RNA) where: Base-Base interactions energy: -469.355 where: short stacking energy: -204.264 Base-Backbone interact. energy: -1.510 local terms energy: -198.580503 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -619.850393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.850393 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.460 local terms energy: -198.254511 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -601.185520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185520 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -180.634 Base-Backbone interact. energy: -0.720 local terms energy: -200.035025 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.408436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408436 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -174.211 Base-Backbone interact. energy: 2.143 local terms energy: -187.020918 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -44.793 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -529.136722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136722 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -151.111 Base-Backbone interact. energy: 0.324 local terms energy: -168.402275 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -391.400856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400856 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -139.964 Base-Backbone interact. energy: 2.068 local terms energy: -151.022567 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -201.235649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.235649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.235649 (E_RNA) where: Base-Base interactions energy: -80.774 where: short stacking energy: -74.526 Base-Backbone interact. energy: 3.524 local terms energy: -123.985658 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -2.801 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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -182.247068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247068 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -47.184 Base-Backbone interact. energy: -1.734 local terms energy: -104.864975 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: 2.050 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: 398 Temperature: 0.900000 Total energy: -736.187955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.187955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.187955 (E_RNA) where: Base-Base interactions energy: -506.222 where: short stacking energy: -228.639 Base-Backbone interact. energy: -1.240 local terms energy: -228.725708 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -679.771606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.771606 (E_RNA) where: Base-Base interactions energy: -471.326 where: short stacking energy: -202.504 Base-Backbone interact. energy: 0.786 local terms energy: -209.231813 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -59.680 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: 398 Temperature: 1.000000 Total energy: -651.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.755431 (E_RNA) where: Base-Base interactions energy: -448.933 where: short stacking energy: -189.628 Base-Backbone interact. energy: 1.021 local terms energy: -203.842990 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -602.208621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208621 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.879 local terms energy: -198.043680 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -597.659319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659319 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.123 local terms energy: -191.059862 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -586.539052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539052 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.722 local terms energy: -192.392855 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -549.156874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156874 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -172.542 Base-Backbone interact. energy: -1.212 local terms energy: -174.734677 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -43.295 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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -389.630067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630067 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.557 local terms energy: -153.782596 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -185.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.349820 (E_RNA) where: Base-Base interactions energy: -70.597 where: short stacking energy: -41.397 Base-Backbone interact. energy: 1.294 local terms energy: -116.047352 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -192.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.060578 (E_RNA) where: Base-Base interactions energy: -75.011 where: short stacking energy: -60.993 Base-Backbone interact. energy: 6.326 local terms energy: -123.375152 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: 1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -726.620749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.620749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.620749 (E_RNA) where: Base-Base interactions energy: -500.254 where: short stacking energy: -223.604 Base-Backbone interact. energy: -0.161 local terms energy: -226.205328 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -681.520545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.520545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.520545 (E_RNA) where: Base-Base interactions energy: -471.538 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.647 local terms energy: -209.335914 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -669.240302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.240302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.240302 (E_RNA) where: Base-Base interactions energy: -470.595 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.083 local terms energy: -198.562445 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -55.073 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -610.959687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959687 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -182.925 Base-Backbone interact. energy: 1.065 local terms energy: -203.360144 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -574.581371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581371 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.851 local terms energy: -201.551896 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -45.946 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: 399 Temperature: 1.150000 Total energy: -567.698153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698153 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.393 local terms energy: -186.266160 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.615013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615013 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -171.572 Base-Backbone interact. energy: -1.347 local terms energy: -187.788504 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -396.287734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.287734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.287734 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -105.800 Base-Backbone interact. energy: -1.912 local terms energy: -157.458663 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -211.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.515431 (E_RNA) where: Base-Base interactions energy: -69.030 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.411 local terms energy: -142.074642 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -191.920594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.920594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.920594 (E_RNA) where: Base-Base interactions energy: -64.852 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.635 local terms energy: -126.433602 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -741.134889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.134889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.134889 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -223.085 Base-Backbone interact. energy: -0.350 local terms energy: -238.551680 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -662.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.756764 (E_RNA) where: Base-Base interactions energy: -453.272 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.286 local terms energy: -209.198792 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -652.430003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.430003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.430003 (E_RNA) where: Base-Base interactions energy: -444.015 where: short stacking energy: -198.726 Base-Backbone interact. energy: -1.528 local terms energy: -206.887174 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -600.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615273 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -188.590 Base-Backbone interact. energy: -0.111 local terms energy: -180.107698 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -583.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491544 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -168.410 Base-Backbone interact. energy: 0.097 local terms energy: -191.269089 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -559.054373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054373 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -183.748 Base-Backbone interact. energy: -0.736 local terms energy: -183.339411 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -515.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331531 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -136.065 Base-Backbone interact. energy: -1.371 local terms energy: -169.691859 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -26.979 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -363.543016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543016 (E_RNA) where: Base-Base interactions energy: -234.191 where: short stacking energy: -106.391 Base-Backbone interact. energy: 3.195 local terms energy: -132.547500 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -195.897836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.897836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.897836 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.439 local terms energy: -127.716555 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -178.269575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.269575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.269575 (E_RNA) where: Base-Base interactions energy: -61.307 where: short stacking energy: -57.587 Base-Backbone interact. energy: -1.395 local terms energy: -115.567777 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -735.593117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.593117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.593117 (E_RNA) where: Base-Base interactions energy: -515.427 where: short stacking energy: -231.104 Base-Backbone interact. energy: -0.833 local terms energy: -219.333890 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -676.148778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.148778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.148778 (E_RNA) where: Base-Base interactions energy: -458.467 where: short stacking energy: -186.618 Base-Backbone interact. energy: -1.038 local terms energy: -216.643612 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -638.652594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.652594 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.992 local terms energy: -190.450092 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.019 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.127926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127926 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -163.765 Base-Backbone interact. energy: -1.007 local terms energy: -187.944617 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -601.489718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489718 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -186.381 Base-Backbone interact. energy: -0.435 local terms energy: -196.769874 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -524.197100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.197100 (E_RNA) where: Base-Base interactions energy: -342.031 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.187 local terms energy: -181.978740 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -37.014 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -550.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300792 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.813 local terms energy: -171.843960 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -395.795301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.795301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.795301 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.562 local terms energy: -148.113767 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -28.948 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -201.047973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047973 (E_RNA) where: Base-Base interactions energy: -68.269 where: short stacking energy: -58.773 Base-Backbone interact. energy: 0.062 local terms energy: -132.840822 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -25.233 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -189.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.104003 (E_RNA) where: Base-Base interactions energy: -62.588 where: short stacking energy: -49.643 Base-Backbone interact. energy: 0.635 local terms energy: -127.151399 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -3.896 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -733.176483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.176483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.176483 (E_RNA) where: Base-Base interactions energy: -498.756 where: short stacking energy: -223.584 Base-Backbone interact. energy: -0.811 local terms energy: -233.609590 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -674.680081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.680081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.680081 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.901 local terms energy: -205.579868 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -622.673754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.673754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.673754 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -197.019 Base-Backbone interact. energy: 2.975 local terms energy: -205.974327 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -643.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.287467 (E_RNA) where: Base-Base interactions energy: -455.823 where: short stacking energy: -185.130 Base-Backbone interact. energy: -1.261 local terms energy: -186.203124 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -42.061 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -571.866996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866996 (E_RNA) where: Base-Base interactions energy: -377.431 where: short stacking energy: -168.556 Base-Backbone interact. energy: 5.248 local terms energy: -199.684055 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -543.479159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479159 (E_RNA) where: Base-Base interactions energy: -373.242 where: short stacking energy: -159.033 Base-Backbone interact. energy: -1.040 local terms energy: -169.197459 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -520.796844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796844 (E_RNA) where: Base-Base interactions energy: -351.156 where: short stacking energy: -162.366 Base-Backbone interact. energy: -1.472 local terms energy: -168.169048 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -42.342 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -367.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139553 (E_RNA) where: Base-Base interactions energy: -213.660 where: short stacking energy: -117.055 Base-Backbone interact. energy: 1.733 local terms energy: -155.212297 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -201.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.552277 (E_RNA) where: Base-Base interactions energy: -67.116 where: short stacking energy: -65.104 Base-Backbone interact. energy: 2.833 local terms energy: -137.269796 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -193.217104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217104 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -58.667 Base-Backbone interact. energy: -1.137 local terms energy: -118.998879 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: 2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -732.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.491049 (E_RNA) where: Base-Base interactions energy: -504.145 where: short stacking energy: -227.543 Base-Backbone interact. energy: -0.178 local terms energy: -228.168030 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -67.687 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: 403 Temperature: 0.950000 Total energy: -675.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.061692 (E_RNA) where: Base-Base interactions energy: -467.499 where: short stacking energy: -212.756 Base-Backbone interact. energy: -0.172 local terms energy: -207.390653 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -605.125051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125051 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -166.467 Base-Backbone interact. energy: -1.026 local terms energy: -188.361244 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -625.592767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.592767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.592767 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -192.105 Base-Backbone interact. energy: -0.785 local terms energy: -211.371755 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -52.726 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -624.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956015 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -175.492 Base-Backbone interact. energy: -0.945 local terms energy: -206.587425 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -539.763643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.763643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.763643 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.533 local terms energy: -184.366916 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -37.357 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -484.874257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.874257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.874257 (E_RNA) where: Base-Base interactions energy: -319.781 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.977 local terms energy: -164.115969 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -33.492 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -374.585117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.585117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585117 (E_RNA) where: Base-Base interactions energy: -243.636 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.280 local terms energy: -130.669121 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -197.568546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.568546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.568546 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -53.912 Base-Backbone interact. energy: -2.205 local terms energy: -130.231156 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: 4.322 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -178.739930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.739930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.739930 (E_RNA) where: Base-Base interactions energy: -62.678 where: short stacking energy: -53.407 Base-Backbone interact. energy: 2.678 local terms energy: -118.739951 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: 0.227 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -696.219087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.219087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.219087 (E_RNA) where: Base-Base interactions energy: -487.710 where: short stacking energy: -217.678 Base-Backbone interact. energy: -0.067 local terms energy: -208.441537 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -728.277219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.277219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.277219 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -226.077 Base-Backbone interact. energy: 1.445 local terms energy: -226.928143 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -625.199983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.199983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.199983 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -177.853 Base-Backbone interact. energy: -1.898 local terms energy: -207.719067 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -29.139 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -603.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469453 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -169.109 Base-Backbone interact. energy: 0.358 local terms energy: -203.407732 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -628.533174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.533174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.533174 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.581 local terms energy: -189.756970 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.287 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -577.363146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363146 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -175.601 Base-Backbone interact. energy: -1.215 local terms energy: -203.897117 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -529.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.523891 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.269 local terms energy: -176.321783 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -369.058659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.058659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.058659 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -108.057 Base-Backbone interact. energy: 0.660 local terms energy: -143.735017 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -202.119175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.119175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.119175 (E_RNA) where: Base-Base interactions energy: -88.741 where: short stacking energy: -63.497 Base-Backbone interact. energy: 1.881 local terms energy: -115.259343 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -198.757843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.757843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.757843 (E_RNA) where: Base-Base interactions energy: -76.625 where: short stacking energy: -76.625 Base-Backbone interact. energy: 0.419 local terms energy: -122.550921 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -695.830117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.830117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.830117 (E_RNA) where: Base-Base interactions energy: -484.810 where: short stacking energy: -211.219 Base-Backbone interact. energy: 1.608 local terms energy: -212.627732 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -709.571251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.571251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.571251 (E_RNA) where: Base-Base interactions energy: -491.883 where: short stacking energy: -210.725 Base-Backbone interact. energy: -1.559 local terms energy: -216.128288 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -70.013 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -623.866873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.866873 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -188.940 Base-Backbone interact. energy: -0.653 local terms energy: -199.700065 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -633.034204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.034204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.034204 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -186.838 Base-Backbone interact. energy: -1.751 local terms energy: -194.440195 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -598.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969424 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -167.290 Base-Backbone interact. energy: 1.974 local terms energy: -192.723306 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -47.536 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: 405 Temperature: 1.150000 Total energy: -540.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.979607 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.045 local terms energy: -196.205186 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.178 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -533.769481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.769481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769481 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -161.914 Base-Backbone interact. energy: 0.876 local terms energy: -170.001807 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -45.543 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -380.048336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048336 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -100.551 Base-Backbone interact. energy: 0.272 local terms energy: -162.137208 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -207.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.836213 (E_RNA) where: Base-Base interactions energy: -76.350 where: short stacking energy: -75.723 Base-Backbone interact. energy: -1.466 local terms energy: -130.020268 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -3.220 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -188.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.858366 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -49.241 Base-Backbone interact. energy: -1.186 local terms energy: -105.487528 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: 11.670 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -703.766806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.766806 (E_RNA) where: Base-Base interactions energy: -482.016 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.313 local terms energy: -221.437817 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -713.508491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.508491 (E_RNA) where: Base-Base interactions energy: -494.207 where: short stacking energy: -224.858 Base-Backbone interact. energy: -1.060 local terms energy: -218.241786 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -64.720 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -656.912837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.912837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.912837 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -179.813 Base-Backbone interact. energy: -0.525 local terms energy: -212.024782 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -603.767689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767689 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.934 local terms energy: -188.117987 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -607.672362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672362 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -184.922 Base-Backbone interact. energy: 1.267 local terms energy: -197.211172 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -522.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146769 (E_RNA) where: Base-Base interactions energy: -349.838 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.702 local terms energy: -171.607009 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.041 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -529.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459915 (E_RNA) where: Base-Base interactions energy: -349.364 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.524 local terms energy: -179.571537 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -364.849713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.849713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.849713 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -104.148 Base-Backbone interact. energy: -1.391 local terms energy: -143.349274 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -198.907626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.907626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.907626 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.579 local terms energy: -124.173191 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -180.619667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.619667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.619667 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -42.233 Base-Backbone interact. energy: -0.429 local terms energy: -115.786143 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -702.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.653991 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -211.987 Base-Backbone interact. energy: -0.671 local terms energy: -215.293991 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -25.425 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -716.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.511830 (E_RNA) where: Base-Base interactions energy: -495.785 where: short stacking energy: -219.925 Base-Backbone interact. energy: -0.964 local terms energy: -219.762710 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -665.952347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.952347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.952347 (E_RNA) where: Base-Base interactions energy: -469.551 where: short stacking energy: -197.426 Base-Backbone interact. energy: -0.767 local terms energy: -195.634333 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -605.131829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131829 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -187.030 Base-Backbone interact. energy: -0.634 local terms energy: -194.556808 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -55.428 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -588.971855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971855 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.497 local terms energy: -191.296988 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -45.609 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -561.916501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916501 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -168.959 Base-Backbone interact. energy: -1.050 local terms energy: -183.419413 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -25.160 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -482.973765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973765 (E_RNA) where: Base-Base interactions energy: -317.419 where: short stacking energy: -136.759 Base-Backbone interact. energy: -1.281 local terms energy: -164.274614 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -376.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347861 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -95.269 Base-Backbone interact. energy: -0.167 local terms energy: -155.868586 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -205.961952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961952 (E_RNA) where: Base-Base interactions energy: -75.143 where: short stacking energy: -50.567 Base-Backbone interact. energy: 0.377 local terms energy: -131.195799 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -204.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.058452 (E_RNA) where: Base-Base interactions energy: -90.971 where: short stacking energy: -48.314 Base-Backbone interact. energy: -0.948 local terms energy: -112.138760 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: 4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -712.506652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.506652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.506652 (E_RNA) where: Base-Base interactions energy: -487.797 where: short stacking energy: -215.286 Base-Backbone interact. energy: -0.427 local terms energy: -224.282584 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -62.828 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -717.592989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.592989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.592989 (E_RNA) where: Base-Base interactions energy: -485.430 where: short stacking energy: -219.581 Base-Backbone interact. energy: -0.513 local terms energy: -231.649338 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -676.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.339637 (E_RNA) where: Base-Base interactions energy: -477.616 where: short stacking energy: -196.629 Base-Backbone interact. energy: -0.953 local terms energy: -197.771318 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -44.803 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -614.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.504465 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -195.824 Base-Backbone interact. energy: -1.563 local terms energy: -209.550268 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -56.563 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -583.502197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502197 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -182.197 Base-Backbone interact. energy: -0.866 local terms energy: -182.136091 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -530.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359250 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.417 local terms energy: -173.647696 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -39.390 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: 408 Temperature: 1.200000 Total energy: -475.658251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658251 (E_RNA) where: Base-Base interactions energy: -310.515 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.700 local terms energy: -164.443081 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -30.302 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -371.273020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.273020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.273020 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -112.804 Base-Backbone interact. energy: 1.774 local terms energy: -143.982859 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -221.667173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.667173 (E_RNA) where: Base-Base interactions energy: -94.144 where: short stacking energy: -67.686 Base-Backbone interact. energy: -3.225 local terms energy: -124.298314 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -193.664398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.664398 (E_RNA) where: Base-Base interactions energy: -75.552 where: short stacking energy: -70.776 Base-Backbone interact. energy: -2.540 local terms energy: -115.572431 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -694.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.572533 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.494 local terms energy: -223.225170 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -691.892587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892587 (E_RNA) where: Base-Base interactions energy: -471.028 where: short stacking energy: -212.180 Base-Backbone interact. energy: -1.281 local terms energy: -219.583682 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -58.659 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: 409 Temperature: 1.000000 Total energy: -683.939188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.939188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.939188 (E_RNA) where: Base-Base interactions energy: -463.065 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.238 local terms energy: -220.636349 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -57.071 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -624.893679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.893679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.893679 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -191.407 Base-Backbone interact. energy: 0.984 local terms energy: -211.337063 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -597.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017106 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -179.348 Base-Backbone interact. energy: 1.181 local terms energy: -188.013734 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -562.725252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725252 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.926 local terms energy: -183.923805 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -492.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103040 (E_RNA) where: Base-Base interactions energy: -334.003 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.660 local terms energy: -157.439971 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -378.486486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.486486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486486 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -129.343 Base-Backbone interact. energy: -1.203 local terms energy: -145.264072 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -193.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.701627 (E_RNA) where: Base-Base interactions energy: -68.860 where: short stacking energy: -58.900 Base-Backbone interact. energy: 0.134 local terms energy: -124.975448 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -187.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.886184 (E_RNA) where: Base-Base interactions energy: -82.407 where: short stacking energy: -66.849 Base-Backbone interact. energy: 2.618 local terms energy: -108.097087 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -707.077661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.077661 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -225.695 Base-Backbone interact. energy: -0.764 local terms energy: -230.683691 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -68.867 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -677.311572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.311572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.311572 (E_RNA) where: Base-Base interactions energy: -450.529 where: short stacking energy: -190.357 Base-Backbone interact. energy: -0.834 local terms energy: -225.949412 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -35.104 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -643.738417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.738417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738417 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -187.553 Base-Backbone interact. energy: -0.036 local terms energy: -200.092587 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -675.025858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.025858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.025858 (E_RNA) where: Base-Base interactions energy: -463.620 where: short stacking energy: -194.910 Base-Backbone interact. energy: -0.507 local terms energy: -210.899545 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -557.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300712 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -158.453 Base-Backbone interact. energy: 1.707 local terms energy: -185.079902 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -587.184003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184003 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.861 local terms energy: -198.244798 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -494.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.772512 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -162.866 Base-Backbone interact. energy: -2.019 local terms energy: -167.553669 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -40.291 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -389.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.481304 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.860 local terms energy: -163.735995 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -203.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.811337 (E_RNA) where: Base-Base interactions energy: -58.426 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.905 local terms energy: -144.480719 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -195.555852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.555852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.555852 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -74.691 Base-Backbone interact. energy: 2.315 local terms energy: -121.786574 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -718.490150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.490150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.490150 (E_RNA) where: Base-Base interactions energy: -492.935 where: short stacking energy: -234.398 Base-Backbone interact. energy: 0.475 local terms energy: -226.030432 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -70.184 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: 411 Temperature: 0.950000 Total energy: -688.477439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.477439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.477439 (E_RNA) where: Base-Base interactions energy: -472.336 where: short stacking energy: -213.777 Base-Backbone interact. energy: -1.043 local terms energy: -215.098326 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -628.259759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.259759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.259759 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -186.388 Base-Backbone interact. energy: -0.229 local terms energy: -192.413515 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -51.499 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -638.231770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.231770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.231770 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -187.317 Base-Backbone interact. energy: -0.898 local terms energy: -197.947149 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -578.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781265 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -169.923 Base-Backbone interact. energy: -1.329 local terms energy: -184.236905 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -542.772055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.772055 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -160.577 Base-Backbone interact. energy: 1.024 local terms energy: -170.082000 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -492.535610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535610 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -143.644 Base-Backbone interact. energy: 0.164 local terms energy: -185.545719 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -372.550152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.550152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.550152 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -106.365 Base-Backbone interact. energy: -1.611 local terms energy: -150.846560 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -16.755 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -193.661253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.661253 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.671 local terms energy: -121.276049 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -187.538402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.538402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.538402 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -63.132 Base-Backbone interact. energy: 2.959 local terms energy: -122.862926 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -5.122 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -721.359746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.359746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.359746 (E_RNA) where: Base-Base interactions energy: -489.211 where: short stacking energy: -221.108 Base-Backbone interact. energy: -0.100 local terms energy: -232.048592 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -67.281 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -664.669716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.669716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.669716 (E_RNA) where: Base-Base interactions energy: -455.190 where: short stacking energy: -207.604 Base-Backbone interact. energy: 0.755 local terms energy: -210.234329 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -58.792 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -673.178358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.178358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.178358 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -198.122 Base-Backbone interact. energy: 1.615 local terms energy: -204.644458 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -52.071 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -610.509297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.509297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.509297 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.082 local terms energy: -205.683153 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -588.443135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443135 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -181.995 Base-Backbone interact. energy: -0.188 local terms energy: -189.518429 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -537.958274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958274 (E_RNA) where: Base-Base interactions energy: -359.943 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.651 local terms energy: -177.364438 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -469.707321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.707321 (E_RNA) where: Base-Base interactions energy: -320.361 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.237 local terms energy: -149.109667 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -27.072 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -372.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374817 (E_RNA) where: Base-Base interactions energy: -232.855 where: short stacking energy: -135.827 Base-Backbone interact. energy: 1.791 local terms energy: -141.311266 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -192.350260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.350260 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -43.478 Base-Backbone interact. energy: 1.465 local terms energy: -121.129364 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: 6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -181.249695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.249695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.249695 (E_RNA) where: Base-Base interactions energy: -65.497 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.433 local terms energy: -115.319982 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -707.918353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.918353 (E_RNA) where: Base-Base interactions energy: -482.719 where: short stacking energy: -227.905 Base-Backbone interact. energy: -0.087 local terms energy: -225.113164 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -681.749531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.749531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.749531 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -202.931 Base-Backbone interact. energy: 0.157 local terms energy: -207.965208 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -52.577 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -656.663521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.663521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.663521 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -191.170 Base-Backbone interact. energy: -0.389 local terms energy: -211.562142 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -57.077 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -586.385262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385262 (E_RNA) where: Base-Base interactions energy: -386.526 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.417 local terms energy: -199.442218 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.880746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880746 (E_RNA) where: Base-Base interactions energy: -400.559 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.225 local terms energy: -187.096733 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -45.656 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -541.858817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858817 (E_RNA) where: Base-Base interactions energy: -378.857 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.441 local terms energy: -162.561304 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.338 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -471.182294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.182294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.182294 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.500 local terms energy: -151.172870 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -359.422300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.422300 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.503 local terms energy: -154.669597 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -219.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.019819 (E_RNA) where: Base-Base interactions energy: -90.258 where: short stacking energy: -63.487 Base-Backbone interact. energy: 1.187 local terms energy: -129.948819 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: 6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -185.327023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.327023 (E_RNA) where: Base-Base interactions energy: -61.390 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.665 local terms energy: -123.271953 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -5.089 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: 414 Temperature: 0.900000 Total energy: -713.106107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.106107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.106107 (E_RNA) where: Base-Base interactions energy: -481.913 where: short stacking energy: -217.764 Base-Backbone interact. energy: -1.654 local terms energy: -229.539066 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -70.012 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -677.504619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.504619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504619 (E_RNA) where: Base-Base interactions energy: -458.717 where: short stacking energy: -195.703 Base-Backbone interact. energy: -0.617 local terms energy: -218.169919 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -54.615 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -671.022510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022510 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -196.602 Base-Backbone interact. energy: 0.754 local terms energy: -205.093381 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -588.856877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856877 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -152.541 Base-Backbone interact. energy: 0.193 local terms energy: -200.670313 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311121 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.799 local terms energy: -185.180161 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -560.117268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117268 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.675 local terms energy: -203.230561 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -49.616 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -459.400625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.400625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.400625 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.532 local terms energy: -162.721365 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -338.269015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.269015 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.762 local terms energy: -139.570093 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -202.516321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.516321 (E_RNA) where: Base-Base interactions energy: -61.526 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.556 local terms energy: -140.434707 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -204.495927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.495927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.495927 (E_RNA) where: Base-Base interactions energy: -76.876 where: short stacking energy: -63.206 Base-Backbone interact. energy: 0.589 local terms energy: -128.208611 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -716.140777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.140777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.140777 (E_RNA) where: Base-Base interactions energy: -476.129 where: short stacking energy: -215.466 Base-Backbone interact. energy: -0.008 local terms energy: -240.003186 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -689.852943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.852943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.852943 (E_RNA) where: Base-Base interactions energy: -493.167 where: short stacking energy: -214.100 Base-Backbone interact. energy: 1.493 local terms energy: -198.179055 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -675.062979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.062979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.062979 (E_RNA) where: Base-Base interactions energy: -461.059 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.398 local terms energy: -213.605845 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -31.374 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -599.212933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212933 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -180.307 Base-Backbone interact. energy: -1.277 local terms energy: -193.193759 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -592.879997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879997 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.871 local terms energy: -183.425702 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -589.141998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141998 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.136 local terms energy: -191.053837 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.600 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -482.389758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.389758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389758 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -141.105 Base-Backbone interact. energy: -1.375 local terms energy: -171.905207 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -346.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.041712 (E_RNA) where: Base-Base interactions energy: -209.370 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.574 local terms energy: -136.097040 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -7.419 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -199.604227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.604227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.604227 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.393 local terms energy: -142.131138 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -3.827 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -189.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.854588 (E_RNA) where: Base-Base interactions energy: -60.929 where: short stacking energy: -55.459 Base-Backbone interact. energy: -1.544 local terms energy: -127.381422 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -698.763136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.763136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.763136 (E_RNA) where: Base-Base interactions energy: -476.586 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.516 local terms energy: -221.660834 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -707.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.014955 (E_RNA) where: Base-Base interactions energy: -474.242 where: short stacking energy: -214.673 Base-Backbone interact. energy: -0.830 local terms energy: -231.943257 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -33.644 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -675.164297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.164297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.164297 (E_RNA) where: Base-Base interactions energy: -464.048 where: short stacking energy: -200.542 Base-Backbone interact. energy: -0.132 local terms energy: -210.984300 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -594.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384259 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -166.456 Base-Backbone interact. energy: -1.366 local terms energy: -205.223741 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -612.864654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864654 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -180.012 Base-Backbone interact. energy: -1.649 local terms energy: -195.382553 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -46.415 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: 416 Temperature: 1.150000 Total energy: -567.838799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838799 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -157.663 Base-Backbone interact. energy: -1.509 local terms energy: -186.924906 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -482.983170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983170 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -132.873 Base-Backbone interact. energy: 3.519 local terms energy: -172.167181 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -343.488828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.488828 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.633 local terms energy: -160.117759 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -206.132034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.132034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.132034 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.249 local terms energy: -135.567965 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -199.471930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.471930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.471930 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -47.881 Base-Backbone interact. energy: -1.963 local terms energy: -127.107950 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: 2.024 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -696.766292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.766292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.766292 (E_RNA) where: Base-Base interactions energy: -497.447 where: short stacking energy: -213.928 Base-Backbone interact. energy: -1.225 local terms energy: -198.094824 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -27.899 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -709.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.042339 (E_RNA) where: Base-Base interactions energy: -472.434 where: short stacking energy: -222.725 Base-Backbone interact. energy: 1.450 local terms energy: -238.057795 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -670.768825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.768825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.768825 (E_RNA) where: Base-Base interactions energy: -475.191 where: short stacking energy: -198.051 Base-Backbone interact. energy: 0.445 local terms energy: -196.023352 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -607.727733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727733 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.229 local terms energy: -195.859631 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.570 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -558.990566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990566 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.432 local terms energy: -172.510593 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.749382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.749382 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.929 local terms energy: -184.295233 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -480.019455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.019455 (E_RNA) where: Base-Base interactions energy: -316.463 where: short stacking energy: -149.242 Base-Backbone interact. energy: -1.827 local terms energy: -161.729227 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -355.420689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.420689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.420689 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.293 local terms energy: -143.147958 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -201.492672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.492672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.492672 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -73.487 Base-Backbone interact. energy: 2.635 local terms energy: -122.089090 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -198.522947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.522947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.522947 (E_RNA) where: Base-Base interactions energy: -73.244 where: short stacking energy: -58.741 Base-Backbone interact. energy: 0.380 local terms energy: -125.658909 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -717.803540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.803540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.803540 (E_RNA) where: Base-Base interactions energy: -490.629 where: short stacking energy: -232.069 Base-Backbone interact. energy: 0.125 local terms energy: -227.299600 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -70.246 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -682.787032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.787032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.787032 (E_RNA) where: Base-Base interactions energy: -467.230 where: short stacking energy: -199.155 Base-Backbone interact. energy: -1.300 local terms energy: -214.256877 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -28.386 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -676.071858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.071858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.071858 (E_RNA) where: Base-Base interactions energy: -470.505 where: short stacking energy: -206.221 Base-Backbone interact. energy: -0.465 local terms energy: -205.101482 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -591.720524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.720524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720524 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -180.227 Base-Backbone interact. energy: -1.896 local terms energy: -197.574121 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -52.372 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -569.769456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769456 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -167.711 Base-Backbone interact. energy: -1.191 local terms energy: -170.965778 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -35.143 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -582.642623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642623 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -169.629 Base-Backbone interact. energy: -1.266 local terms energy: -178.881312 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -511.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912769 (E_RNA) where: Base-Base interactions energy: -331.434 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.315 local terms energy: -180.163889 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -360.130292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.130292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.130292 (E_RNA) where: Base-Base interactions energy: -216.486 where: short stacking energy: -110.701 Base-Backbone interact. energy: -1.149 local terms energy: -142.495589 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -199.014167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.014167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.014167 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -57.900 Base-Backbone interact. energy: -2.695 local terms energy: -124.273751 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: 3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -218.988569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.988569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988569 (E_RNA) where: Base-Base interactions energy: -89.392 where: short stacking energy: -57.619 Base-Backbone interact. energy: 0.410 local terms energy: -130.006180 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: 0.744 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: 419 Temperature: 0.900000 Total energy: -715.902463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.902463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.902463 (E_RNA) where: Base-Base interactions energy: -480.058 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.969 local terms energy: -234.875504 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -679.112107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.112107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.112107 (E_RNA) where: Base-Base interactions energy: -451.331 where: short stacking energy: -195.497 Base-Backbone interact. energy: -1.247 local terms energy: -226.534767 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -29.221 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -659.885049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.885049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.885049 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -193.838 Base-Backbone interact. energy: 0.143 local terms energy: -204.404936 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -618.722899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722899 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -197.993 Base-Backbone interact. energy: -0.474 local terms energy: -193.943458 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -53.060 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -566.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537067 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.611 local terms energy: -183.962760 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -560.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293776 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -172.324 Base-Backbone interact. energy: 0.223 local terms energy: -192.320810 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -528.422821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.422821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.422821 (E_RNA) where: Base-Base interactions energy: -354.926 where: short stacking energy: -161.988 Base-Backbone interact. energy: 0.001 local terms energy: -173.497654 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -366.462324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462324 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -125.662 Base-Backbone interact. energy: 3.223 local terms energy: -141.044174 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -237.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.088383 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -73.874 Base-Backbone interact. energy: 2.411 local terms energy: -109.654491 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -190.165069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.165069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.165069 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -65.028 Base-Backbone interact. energy: 0.644 local terms energy: -113.303184 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: 2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -718.477348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.477348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.477348 (E_RNA) where: Base-Base interactions energy: -482.712 where: short stacking energy: -232.054 Base-Backbone interact. energy: 1.361 local terms energy: -237.126827 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -72.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -679.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.824009 (E_RNA) where: Base-Base interactions energy: -469.747 where: short stacking energy: -206.294 Base-Backbone interact. energy: 0.333 local terms energy: -210.409314 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -626.675176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.675176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.675176 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.625 local terms energy: -191.084777 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -659.199164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.199164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.199164 (E_RNA) where: Base-Base interactions energy: -451.147 where: short stacking energy: -186.393 Base-Backbone interact. energy: -0.326 local terms energy: -207.726424 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -564.139294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139294 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -168.756 Base-Backbone interact. energy: 1.924 local terms energy: -187.815023 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -580.771297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771297 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.385 local terms energy: -180.104188 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -521.821838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.821838 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -154.964 Base-Backbone interact. energy: 0.527 local terms energy: -184.298377 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -364.798059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.798059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.798059 (E_RNA) where: Base-Base interactions energy: -219.767 where: short stacking energy: -98.673 Base-Backbone interact. energy: 1.860 local terms energy: -146.891093 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -188.740318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.740318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740318 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -59.417 Base-Backbone interact. energy: 1.412 local terms energy: -120.985377 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -187.583971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.583971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.583971 (E_RNA) where: Base-Base interactions energy: -60.415 where: short stacking energy: -59.067 Base-Backbone interact. energy: 5.632 local terms energy: -132.800565 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -722.829537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.829537 (E_RNA) where: Base-Base interactions energy: -489.028 where: short stacking energy: -227.543 Base-Backbone interact. energy: -0.562 local terms energy: -233.239500 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -685.430610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.430610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.430610 (E_RNA) where: Base-Base interactions energy: -461.532 where: short stacking energy: -206.279 Base-Backbone interact. energy: -0.489 local terms energy: -223.409255 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -64.225 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -628.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.731218 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -191.220 Base-Backbone interact. energy: -0.669 local terms energy: -207.014207 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -642.462936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.462936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.462936 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -179.909 Base-Backbone interact. energy: 4.946 local terms energy: -201.084636 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -579.495099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495099 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -166.545 Base-Backbone interact. energy: -1.381 local terms energy: -180.273738 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -31.183 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -559.814707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814707 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -162.068 Base-Backbone interact. energy: 0.862 local terms energy: -181.309184 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -56.072 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -500.158934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.158934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.158934 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.459 local terms energy: -173.362609 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -379.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126691 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -109.138 Base-Backbone interact. energy: -1.189 local terms energy: -164.420222 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -192.975939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.975939 (E_RNA) where: Base-Base interactions energy: -60.344 where: short stacking energy: -57.621 Base-Backbone interact. energy: -2.094 local terms energy: -130.537339 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -175.815789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.815789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.815789 (E_RNA) where: Base-Base interactions energy: -58.459 where: short stacking energy: -53.738 Base-Backbone interact. energy: 0.909 local terms energy: -118.266612 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.883 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -722.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.451041 (E_RNA) where: Base-Base interactions energy: -492.132 where: short stacking energy: -234.319 Base-Backbone interact. energy: -0.581 local terms energy: -229.738634 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -678.107302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.107302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.107302 (E_RNA) where: Base-Base interactions energy: -463.757 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.216 local terms energy: -214.133985 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -664.905141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.905141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.905141 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -203.370 Base-Backbone interact. energy: 1.337 local terms energy: -204.024530 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -630.585928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.585928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.585928 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -187.256 Base-Backbone interact. energy: -0.134 local terms energy: -210.913810 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -54.778 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.487569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487569 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -189.817 Base-Backbone interact. energy: -0.523 local terms energy: -196.745366 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -569.665589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665589 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -165.229 Base-Backbone interact. energy: 2.580 local terms energy: -180.441279 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -473.663245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.663245 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.454 local terms energy: -174.210542 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -28.195 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -360.319736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319736 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.161 local terms energy: -144.749436 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -206.661245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.661245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.661245 (E_RNA) where: Base-Base interactions energy: -80.010 where: short stacking energy: -53.292 Base-Backbone interact. energy: 2.038 local terms energy: -128.689428 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.241 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -197.016994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.016994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.016994 (E_RNA) where: Base-Base interactions energy: -77.434 where: short stacking energy: -60.855 Base-Backbone interact. energy: 1.105 local terms energy: -120.687927 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -716.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.126856 (E_RNA) where: Base-Base interactions energy: -483.587 where: short stacking energy: -226.472 Base-Backbone interact. energy: 1.118 local terms energy: -233.657748 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -673.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.988235 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.709 local terms energy: -210.014285 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -51.333 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -649.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.781988 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -202.709 Base-Backbone interact. energy: -0.434 local terms energy: -209.368056 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -638.303127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.303127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.303127 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -190.390 Base-Backbone interact. energy: -0.583 local terms energy: -207.329275 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -559.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244488 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.909 local terms energy: -191.053614 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.908 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.662791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662791 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.482 local terms energy: -181.793743 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -466.583387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.583387 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -139.256 Base-Backbone interact. energy: -1.941 local terms energy: -172.669054 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -355.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.964261 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.502 local terms energy: -138.438881 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -10.933 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -217.475236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.475236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.475236 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -68.342 Base-Backbone interact. energy: -1.918 local terms energy: -113.206385 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: 6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -199.588581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.588581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.588581 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -67.885 Base-Backbone interact. energy: 0.488 local terms energy: -125.814036 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -2.843 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -721.558119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.558119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.558119 (E_RNA) where: Base-Base interactions energy: -479.495 where: short stacking energy: -228.490 Base-Backbone interact. energy: -1.420 local terms energy: -240.643486 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -687.798057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.798057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.798057 (E_RNA) where: Base-Base interactions energy: -478.045 where: short stacking energy: -202.976 Base-Backbone interact. energy: 0.352 local terms energy: -210.105041 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -648.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.522432 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -201.705 Base-Backbone interact. energy: -1.090 local terms energy: -202.035598 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -54.677 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -611.542336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542336 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -177.838 Base-Backbone interact. energy: 0.069 local terms energy: -211.023209 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -51.499 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -561.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679080 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -162.953 Base-Backbone interact. energy: 0.319 local terms energy: -198.341517 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -560.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719143 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -148.397 Base-Backbone interact. energy: -1.207 local terms energy: -189.717111 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.938 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -451.501491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.501491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.501491 (E_RNA) where: Base-Base interactions energy: -291.848 where: short stacking energy: -124.850 Base-Backbone interact. energy: 2.723 local terms energy: -162.376543 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -27.399 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -385.689823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689823 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.508 local terms energy: -170.812055 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -216.454909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.454909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.454909 (E_RNA) where: Base-Base interactions energy: -92.487 where: short stacking energy: -78.046 Base-Backbone interact. energy: 0.996 local terms energy: -124.964023 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -190.561794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.561794 (E_RNA) where: Base-Base interactions energy: -73.181 where: short stacking energy: -55.882 Base-Backbone interact. energy: 4.476 local terms energy: -121.857192 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -704.488105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.488105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.488105 (E_RNA) where: Base-Base interactions energy: -474.940 where: short stacking energy: -215.591 Base-Backbone interact. energy: -0.683 local terms energy: -228.865617 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -68.255 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -671.552891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.552891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.552891 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -198.666 Base-Backbone interact. energy: -1.128 local terms energy: -218.584947 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -61.379 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: 425 Temperature: 1.000000 Total energy: -666.542744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.542744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.542744 (E_RNA) where: Base-Base interactions energy: -455.023 where: short stacking energy: -193.499 Base-Backbone interact. energy: -0.624 local terms energy: -210.895582 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -613.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.198051 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -184.328 Base-Backbone interact. energy: 1.144 local terms energy: -203.284291 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -562.489995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489995 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -160.289 Base-Backbone interact. energy: -1.597 local terms energy: -185.190203 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -41.040 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -582.029376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029376 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -165.296 Base-Backbone interact. energy: -1.305 local terms energy: -173.815145 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -498.811585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.811585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811585 (E_RNA) where: Base-Base interactions energy: -319.586 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.653 local terms energy: -178.572715 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -386.317095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317095 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -114.874 Base-Backbone interact. energy: -1.563 local terms energy: -156.321310 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.646 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -214.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.255236 (E_RNA) where: Base-Base interactions energy: -83.146 where: short stacking energy: -60.120 Base-Backbone interact. energy: -1.085 local terms energy: -130.023626 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: 2.558 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -191.319534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.319534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.319534 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -49.712 Base-Backbone interact. energy: -0.313 local terms energy: -120.507585 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: 3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -677.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.468607 (E_RNA) where: Base-Base interactions energy: -461.855 where: short stacking energy: -207.147 Base-Backbone interact. energy: -0.436 local terms energy: -215.178151 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -695.867739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.867739 (E_RNA) where: Base-Base interactions energy: -475.204 where: short stacking energy: -225.966 Base-Backbone interact. energy: -0.691 local terms energy: -219.972684 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -671.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.760016 (E_RNA) where: Base-Base interactions energy: -475.467 where: short stacking energy: -196.560 Base-Backbone interact. energy: 1.189 local terms energy: -197.482656 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -604.236579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236579 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -178.626 Base-Backbone interact. energy: -0.243 local terms energy: -189.047274 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -25.237 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -559.873153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873153 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.623 local terms energy: -191.406551 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -51.339 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -586.817003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817003 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -171.921 Base-Backbone interact. energy: -1.323 local terms energy: -189.549594 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -505.017446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017446 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -144.035 Base-Backbone interact. energy: 0.227 local terms energy: -173.669287 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -369.966514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.966514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966514 (E_RNA) where: Base-Base interactions energy: -219.366 where: short stacking energy: -107.026 Base-Backbone interact. energy: 0.313 local terms energy: -150.913557 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -205.097390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.097390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.097390 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.321 local terms energy: -113.559322 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -204.633108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.633108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.633108 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -45.482 Base-Backbone interact. energy: -1.437 local terms energy: -134.741719 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -677.474786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.474786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.474786 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.388 local terms energy: -220.870656 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -59.846 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -693.158136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.158136 (E_RNA) where: Base-Base interactions energy: -472.313 where: short stacking energy: -199.209 Base-Backbone interact. energy: -1.309 local terms energy: -219.536842 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -665.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.504263 (E_RNA) where: Base-Base interactions energy: -462.865 where: short stacking energy: -186.383 Base-Backbone interact. energy: -0.541 local terms energy: -202.098463 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -626.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.943901 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -186.108 Base-Backbone interact. energy: -0.466 local terms energy: -202.432380 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.693 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: 427 Temperature: 1.100000 Total energy: -544.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559160 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -168.857 Base-Backbone interact. energy: 0.144 local terms energy: -179.836825 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -564.006733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006733 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.250 local terms energy: -169.074112 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -44.272 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -496.097643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.097643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.097643 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.540 local terms energy: -171.765702 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -35.443 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: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -376.159386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159386 (E_RNA) where: Base-Base interactions energy: -222.947 where: short stacking energy: -106.446 Base-Backbone interact. energy: -0.925 local terms energy: -152.287800 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -203.730343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730343 (E_RNA) where: Base-Base interactions energy: -94.061 where: short stacking energy: -67.467 Base-Backbone interact. energy: -0.895 local terms energy: -108.774581 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -2.487 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -180.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.798181 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -66.546 Base-Backbone interact. energy: 2.009 local terms energy: -106.510186 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: 3.574 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -695.870902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.870902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.870902 (E_RNA) where: Base-Base interactions energy: -483.939 where: short stacking energy: -208.900 Base-Backbone interact. energy: -0.805 local terms energy: -211.126759 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -61.664 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -682.029875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.029875 (E_RNA) where: Base-Base interactions energy: -456.248 where: short stacking energy: -202.384 Base-Backbone interact. energy: -2.387 local terms energy: -223.394935 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -67.395 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -662.951835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.951835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.951835 (E_RNA) where: Base-Base interactions energy: -455.584 where: short stacking energy: -196.105 Base-Backbone interact. energy: -0.502 local terms energy: -206.865691 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -55.543 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -588.413067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413067 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -173.856 Base-Backbone interact. energy: -1.404 local terms energy: -198.315494 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -41.963 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -571.230998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230998 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.179 local terms energy: -184.890913 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -570.026011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026011 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -161.100 Base-Backbone interact. energy: -1.021 local terms energy: -187.066808 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -534.577745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577745 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.628 local terms energy: -165.234929 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -393.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359423 (E_RNA) where: Base-Base interactions energy: -233.025 where: short stacking energy: -119.899 Base-Backbone interact. energy: 0.067 local terms energy: -160.401099 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -194.579673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.579673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.579673 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -64.470 Base-Backbone interact. energy: 1.190 local terms energy: -129.272947 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -3.423 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -194.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.526931 (E_RNA) where: Base-Base interactions energy: -86.232 where: short stacking energy: -65.901 Base-Backbone interact. energy: -0.484 local terms energy: -107.811156 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -695.374014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.374014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.374014 (E_RNA) where: Base-Base interactions energy: -468.629 where: short stacking energy: -211.482 Base-Backbone interact. energy: -0.429 local terms energy: -226.316395 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -61.125 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -691.322298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.322298 (E_RNA) where: Base-Base interactions energy: -463.298 where: short stacking energy: -220.357 Base-Backbone interact. energy: -0.279 local terms energy: -227.744597 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -654.050587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.050587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.050587 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -187.580 Base-Backbone interact. energy: -0.471 local terms energy: -207.911544 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -594.865051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865051 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.148 local terms energy: -202.382182 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -620.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181995 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -183.114 Base-Backbone interact. energy: -0.157 local terms energy: -201.787725 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -537.027628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027628 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.729 local terms energy: -180.699653 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -534.889142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.889142 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -150.612 Base-Backbone interact. energy: -1.114 local terms energy: -161.120087 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -39.716 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -208.397405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.397405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.397405 (E_RNA) where: Base-Base interactions energy: -78.548 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.276 local terms energy: -129.574028 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -343.638371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.638371 (E_RNA) where: Base-Base interactions energy: -208.393 where: short stacking energy: -112.286 Base-Backbone interact. energy: -3.486 local terms energy: -131.759482 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -179.696485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.696485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.696485 (E_RNA) where: Base-Base interactions energy: -71.818 where: short stacking energy: -61.803 Base-Backbone interact. energy: 1.563 local terms energy: -109.441826 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -692.398281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.398281 (E_RNA) where: Base-Base interactions energy: -466.986 where: short stacking energy: -227.773 Base-Backbone interact. energy: -0.419 local terms energy: -224.993687 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -67.899 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: 430 Temperature: 0.950000 Total energy: -683.999472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.999472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.999472 (E_RNA) where: Base-Base interactions energy: -476.422 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.670 local terms energy: -206.907107 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -56.738 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: 430 Temperature: 1.000000 Total energy: -672.694846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.694846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.694846 (E_RNA) where: Base-Base interactions energy: -462.006 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.464 local terms energy: -210.225009 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -596.589407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589407 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -167.216 Base-Backbone interact. energy: -2.422 local terms energy: -193.921019 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -53.045 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -560.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113737 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.249 local terms energy: -201.757673 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173899 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.402 local terms energy: -183.317358 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -524.448724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448724 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.508 local terms energy: -180.201073 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -34.292 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -206.442886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.442886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.442886 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -56.689 Base-Backbone interact. energy: 1.504 local terms energy: -142.583191 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -324.420517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.420517 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.379 local terms energy: -130.872382 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -205.078247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078247 (E_RNA) where: Base-Base interactions energy: -81.407 where: short stacking energy: -51.650 Base-Backbone interact. energy: 0.086 local terms energy: -123.757487 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: 6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -697.277013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.277013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.277013 (E_RNA) where: Base-Base interactions energy: -469.508 where: short stacking energy: -222.776 Base-Backbone interact. energy: -0.268 local terms energy: -227.500566 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -67.421 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -673.751382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.751382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.751382 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -204.019 Base-Backbone interact. energy: 0.871 local terms energy: -205.542964 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -641.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.936409 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.763 local terms energy: -200.026535 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -600.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424726 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -174.888 Base-Backbone interact. energy: 0.742 local terms energy: -175.571180 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -550.378357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378357 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -161.407 Base-Backbone interact. energy: -1.004 local terms energy: -205.330465 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -571.341232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341232 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.728 local terms energy: -179.021567 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -512.265917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265917 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.343 local terms energy: -163.097911 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -320.505359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505359 (E_RNA) where: Base-Base interactions energy: -173.964 where: short stacking energy: -104.960 Base-Backbone interact. energy: -1.864 local terms energy: -144.677431 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -190.719196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.719196 (E_RNA) where: Base-Base interactions energy: -66.682 where: short stacking energy: -58.811 Base-Backbone interact. energy: -1.512 local terms energy: -122.524680 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -210.172628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.172628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.172628 (E_RNA) where: Base-Base interactions energy: -112.111 where: short stacking energy: -61.200 Base-Backbone interact. energy: -0.291 local terms energy: -97.770365 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: 7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -708.182414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.182414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.182414 (E_RNA) where: Base-Base interactions energy: -473.801 where: short stacking energy: -226.646 Base-Backbone interact. energy: -0.159 local terms energy: -234.222142 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -669.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.931746 (E_RNA) where: Base-Base interactions energy: -462.002 where: short stacking energy: -196.152 Base-Backbone interact. energy: 0.825 local terms energy: -208.754977 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -635.428067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.428067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428067 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -175.994 Base-Backbone interact. energy: -1.397 local terms energy: -204.025551 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -57.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -580.075036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075036 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.502 local terms energy: -185.962924 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -40.828 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -580.959011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.959011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959011 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -183.163 Base-Backbone interact. energy: -0.228 local terms energy: -190.939460 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -519.594245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.594245 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.578 local terms energy: -177.446574 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -516.441529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.441529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.441529 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -145.127 Base-Backbone interact. energy: 0.582 local terms energy: -175.069855 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.295 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -390.520210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.520210 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -110.563 Base-Backbone interact. energy: 0.587 local terms energy: -138.125826 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -11.137 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -188.609323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.609323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.609323 (E_RNA) where: Base-Base interactions energy: -65.748 where: short stacking energy: -46.618 Base-Backbone interact. energy: 1.823 local terms energy: -124.683453 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.981 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -180.999003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.999003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.999003 (E_RNA) where: Base-Base interactions energy: -64.241 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.575 local terms energy: -116.182671 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -1.055 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -697.375414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.375414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.375414 (E_RNA) where: Base-Base interactions energy: -471.331 where: short stacking energy: -217.173 Base-Backbone interact. energy: -0.279 local terms energy: -225.765479 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -67.133 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -638.534345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.534345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.534345 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.895 local terms energy: -211.531481 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -659.077435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.077435 (E_RNA) where: Base-Base interactions energy: -460.245 where: short stacking energy: -192.427 Base-Backbone interact. energy: -0.608 local terms energy: -198.224589 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -53.837 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -604.578240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.578240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578240 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -178.232 Base-Backbone interact. energy: -0.694 local terms energy: -198.215955 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -558.766039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766039 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.596 local terms energy: -185.130360 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -515.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608689 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -155.738 Base-Backbone interact. energy: 1.250 local terms energy: -170.531436 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -482.357716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.357716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357716 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.973 local terms energy: -179.613514 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -40.075 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -426.154353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.154353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.154353 (E_RNA) where: Base-Base interactions energy: -275.933 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.473 local terms energy: -149.748161 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -199.652081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.652081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.652081 (E_RNA) where: Base-Base interactions energy: -93.687 where: short stacking energy: -44.776 Base-Backbone interact. energy: -1.976 local terms energy: -103.989152 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: 6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -177.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.813854 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -64.823 Base-Backbone interact. energy: 2.098 local terms energy: -103.053233 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -711.759660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.759660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.759660 (E_RNA) where: Base-Base interactions energy: -485.653 where: short stacking energy: -229.494 Base-Backbone interact. energy: -0.372 local terms energy: -225.734169 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -69.776 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -648.607584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.607584 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.980 local terms energy: -209.937539 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -33.653 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: 434 Temperature: 1.000000 Total energy: -661.019792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.019792 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -187.333 Base-Backbone interact. energy: -0.387 local terms energy: -205.446429 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -610.977125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977125 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -184.126 Base-Backbone interact. energy: -0.768 local terms energy: -197.949333 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.847 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -549.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781715 (E_RNA) where: Base-Base interactions energy: -368.880 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.716 local terms energy: -180.185277 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -35.876 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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -545.494365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494365 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -145.174 Base-Backbone interact. energy: -1.218 local terms energy: -158.050401 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -498.764171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.764171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764171 (E_RNA) where: Base-Base interactions energy: -329.365 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.223 local terms energy: -169.622436 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -431.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.566051 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -131.286 Base-Backbone interact. energy: -1.823 local terms energy: -156.135102 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -37.531 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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -222.061069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.061069 (E_RNA) where: Base-Base interactions energy: -86.448 where: short stacking energy: -83.930 Base-Backbone interact. energy: -2.154 local terms energy: -133.458637 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -177.869408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.869408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.869408 (E_RNA) where: Base-Base interactions energy: -63.183 where: short stacking energy: -59.050 Base-Backbone interact. energy: 1.156 local terms energy: -115.842189 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: 6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -696.181635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.181635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.181635 (E_RNA) where: Base-Base interactions energy: -467.911 where: short stacking energy: -214.206 Base-Backbone interact. energy: -0.540 local terms energy: -227.730403 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -69.111 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -682.849953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.849953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.849953 (E_RNA) where: Base-Base interactions energy: -461.548 where: short stacking energy: -197.346 Base-Backbone interact. energy: -0.129 local terms energy: -221.172710 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -619.643632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.643632 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -191.319 Base-Backbone interact. energy: -0.704 local terms energy: -200.836344 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -46.199 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -604.147355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.147355 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.824 local terms energy: -204.714223 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.301431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301431 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -171.375 Base-Backbone interact. energy: -2.164 local terms energy: -162.584870 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -535.095638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095638 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.585 local terms energy: -171.952565 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -493.369845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369845 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.534 local terms energy: -165.899891 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -410.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.933727 (E_RNA) where: Base-Base interactions energy: -242.194 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.084 local terms energy: -168.655387 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -24.932 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -186.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.688856 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -59.058 Base-Backbone interact. energy: 0.748 local terms energy: -119.712483 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -234.202752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.202752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.202752 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.567 local terms energy: -132.549453 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -701.029301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.029301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.029301 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -221.876 Base-Backbone interact. energy: 2.968 local terms energy: -238.671611 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -687.271886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.271886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.271886 (E_RNA) where: Base-Base interactions energy: -470.407 where: short stacking energy: -209.522 Base-Backbone interact. energy: -1.438 local terms energy: -215.427761 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -620.667406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.667406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.667406 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -188.508 Base-Backbone interact. energy: -1.114 local terms energy: -200.957863 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -31.223 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -601.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977454 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -178.456 Base-Backbone interact. energy: 0.239 local terms energy: -194.041003 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -596.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072886 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.603 local terms energy: -177.684703 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -543.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640859 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.736 local terms energy: -184.683667 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -484.396473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396473 (E_RNA) where: Base-Base interactions energy: -324.574 where: short stacking energy: -140.424 Base-Backbone interact. energy: 4.003 local terms energy: -163.826259 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -417.287910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.287910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.287910 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.703 local terms energy: -174.186113 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.584 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -192.453040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.453040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.453040 (E_RNA) where: Base-Base interactions energy: -75.245 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.307 local terms energy: -116.900518 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -213.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.772935 (E_RNA) where: Base-Base interactions energy: -91.972 where: short stacking energy: -57.194 Base-Backbone interact. energy: 3.291 local terms energy: -125.092547 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -695.840654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.840654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.840654 (E_RNA) where: Base-Base interactions energy: -469.218 where: short stacking energy: -218.207 Base-Backbone interact. energy: -0.842 local terms energy: -225.780999 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -67.526 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -671.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.885856 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -198.623 Base-Backbone interact. energy: -0.142 local terms energy: -217.235908 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -57.296 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -624.186313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.186313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.186313 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -190.329 Base-Backbone interact. energy: -0.599 local terms energy: -207.865455 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -49.700 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: 437 Temperature: 1.050000 Total energy: -614.446116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.446116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446116 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.187 local terms energy: -195.397552 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -565.028584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028584 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -158.643 Base-Backbone interact. energy: -1.212 local terms energy: -191.076607 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -45.404 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -542.649189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.649189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.649189 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -158.059 Base-Backbone interact. energy: 1.318 local terms energy: -171.490189 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -37.520 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -521.275838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.275838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.275838 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -143.584 Base-Backbone interact. energy: -1.761 local terms energy: -163.805469 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -25.878 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -420.040413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.040413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.040413 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -137.796 Base-Backbone interact. energy: -1.219 local terms energy: -170.258824 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -184.978251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978251 (E_RNA) where: Base-Base interactions energy: -59.591 where: short stacking energy: -44.173 Base-Backbone interact. energy: -0.769 local terms energy: -124.618074 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.499 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -190.912466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.912466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.912466 (E_RNA) where: Base-Base interactions energy: -80.209 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.429 local terms energy: -110.274258 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -695.242324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.242324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.242324 (E_RNA) where: Base-Base interactions energy: -464.490 where: short stacking energy: -219.792 Base-Backbone interact. energy: -1.356 local terms energy: -229.396504 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -70.210 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -668.450774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.450774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.450774 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -197.075 Base-Backbone interact. energy: -0.941 local terms energy: -202.517978 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -629.214620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.214620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.214620 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.578 local terms energy: -204.567576 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -595.737059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737059 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.799 local terms energy: -192.606700 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -557.078434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078434 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.587 local terms energy: -181.785531 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.691438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691438 (E_RNA) where: Base-Base interactions energy: -369.197 where: short stacking energy: -152.238 Base-Backbone interact. energy: 0.188 local terms energy: -188.682501 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -518.446418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446418 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -152.329 Base-Backbone interact. energy: -1.036 local terms energy: -163.746293 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -33.728 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -403.290255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.290255 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.129 local terms energy: -151.651784 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -195.963359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.963359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.963359 (E_RNA) where: Base-Base interactions energy: -70.000 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.536 local terms energy: -125.427402 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -0.312 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -202.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.537941 (E_RNA) where: Base-Base interactions energy: -80.753 where: short stacking energy: -53.875 Base-Backbone interact. energy: -1.386 local terms energy: -120.398942 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -706.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.251382 (E_RNA) where: Base-Base interactions energy: -473.815 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.324 local terms energy: -232.111865 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -69.876 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -664.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.231400 (E_RNA) where: Base-Base interactions energy: -452.438 where: short stacking energy: -194.098 Base-Backbone interact. energy: 0.859 local terms energy: -212.652784 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -627.560467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.560467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.560467 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -180.981 Base-Backbone interact. energy: 0.444 local terms energy: -177.494498 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -617.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.812206 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.289 local terms energy: -202.717078 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -57.544 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -544.451654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.451654 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.951 local terms energy: -190.252511 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -594.017200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017200 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -178.439 Base-Backbone interact. energy: -0.567 local terms energy: -190.204782 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -51.370 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -543.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871256 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.116 local terms energy: -179.559634 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -35.087 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: 439 Temperature: 1.250000 Total energy: -396.154084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.154084 (E_RNA) where: Base-Base interactions energy: -233.234 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.230 local terms energy: -162.689636 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -204.581386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.581386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.581386 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -61.438 Base-Backbone interact. energy: -1.880 local terms energy: -106.903462 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -190.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.036108 (E_RNA) where: Base-Base interactions energy: -71.046 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.562 local terms energy: -118.427554 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -707.191419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.191419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.191419 (E_RNA) where: Base-Base interactions energy: -483.502 where: short stacking energy: -221.109 Base-Backbone interact. energy: -0.915 local terms energy: -222.774337 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -68.146 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -694.607733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.607733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.607733 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.506 local terms energy: -212.819632 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -643.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.573048 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -202.999 Base-Backbone interact. energy: -0.310 local terms energy: -212.895800 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -28.660 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: 440 Temperature: 1.050000 Total energy: -625.701461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.701461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.701461 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -173.565 Base-Backbone interact. energy: 2.307 local terms energy: -201.816995 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -604.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444164 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -175.630 Base-Backbone interact. energy: -0.553 local terms energy: -188.267506 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -559.908789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908789 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.490 local terms energy: -172.861458 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -23.054 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -524.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434328 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.783 local terms energy: -173.155306 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -385.841674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.841674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.841674 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.984 local terms energy: -140.022759 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -216.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.665336 (E_RNA) where: Base-Base interactions energy: -90.434 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.865 local terms energy: -125.367011 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -177.803658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.803658 (E_RNA) where: Base-Base interactions energy: -68.269 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.251 local terms energy: -109.283401 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 3.156 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -712.671565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.671565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.671565 (E_RNA) where: Base-Base interactions energy: -478.841 where: short stacking energy: -211.538 Base-Backbone interact. energy: -1.008 local terms energy: -232.822942 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -634.562805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.562805 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -196.770 Base-Backbone interact. energy: 1.895 local terms energy: -205.958264 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -654.729764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.729764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.729764 (E_RNA) where: Base-Base interactions energy: -455.149 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.597 local terms energy: -198.984349 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -55.322 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -644.835264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.835264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.835264 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -189.338 Base-Backbone interact. energy: -0.545 local terms energy: -203.629995 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -50.406 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -609.374402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374402 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.144 local terms energy: -180.634979 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -25.348 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -558.134135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134135 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.849 local terms energy: -169.518147 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -572.017912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017912 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.314 local terms energy: -195.333054 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -384.765552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.765552 (E_RNA) where: Base-Base interactions energy: -227.441 where: short stacking energy: -128.830 Base-Backbone interact. energy: 0.700 local terms energy: -158.024459 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -33.995 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -212.745503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745503 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -69.411 Base-Backbone interact. energy: 1.055 local terms energy: -140.740192 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -176.170431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.170431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.170431 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -41.244 Base-Backbone interact. energy: -1.639 local terms energy: -126.007349 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.968 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: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -695.726783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.726783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.726783 (E_RNA) where: Base-Base interactions energy: -467.439 where: short stacking energy: -217.562 Base-Backbone interact. energy: 0.610 local terms energy: -228.897391 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -646.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.798972 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -204.202 Base-Backbone interact. energy: -0.230 local terms energy: -207.609625 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -668.686742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.686742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.686742 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -197.929 Base-Backbone interact. energy: -0.236 local terms energy: -199.648075 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -635.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.406967 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -196.379 Base-Backbone interact. energy: -0.127 local terms energy: -197.923747 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -566.930508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930508 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -169.852 Base-Backbone interact. energy: 0.140 local terms energy: -186.460876 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -589.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955041 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.613 local terms energy: -190.189873 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -537.626336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.626336 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -164.676 Base-Backbone interact. energy: 0.208 local terms energy: -163.949666 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -41.969 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -389.616412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616412 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.392 local terms energy: -149.252919 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -207.231983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.231983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.231983 (E_RNA) where: Base-Base interactions energy: -63.941 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.697 local terms energy: -142.593282 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -9.316 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -200.102954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.102954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.102954 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -41.993 Base-Backbone interact. energy: -2.392 local terms energy: -126.617171 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -698.578569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.578569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.578569 (E_RNA) where: Base-Base interactions energy: -466.786 where: short stacking energy: -209.414 Base-Backbone interact. energy: -0.023 local terms energy: -231.769727 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -66.011 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -677.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.927703 (E_RNA) where: Base-Base interactions energy: -459.598 where: short stacking energy: -209.269 Base-Backbone interact. energy: -0.812 local terms energy: -217.517710 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -31.529 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -619.783158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.783158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.783158 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -200.488 Base-Backbone interact. energy: -0.149 local terms energy: -212.394733 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -53.484 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -649.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.437061 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -200.941 Base-Backbone interact. energy: -0.496 local terms energy: -211.801281 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -57.713 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -556.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438437 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -159.306 Base-Backbone interact. energy: -1.038 local terms energy: -175.657027 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.408 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: 443 Temperature: 1.150000 Total energy: -570.078536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078536 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.744 local terms energy: -170.705920 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -525.005226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005226 (E_RNA) where: Base-Base interactions energy: -342.715 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.481 local terms energy: -181.809826 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -372.718356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718356 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -109.792 Base-Backbone interact. energy: -1.804 local terms energy: -134.569720 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -14.293 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -191.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.526691 (E_RNA) where: Base-Base interactions energy: -73.863 where: short stacking energy: -58.183 Base-Backbone interact. energy: -0.913 local terms energy: -116.751031 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -9.376 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -179.542712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.542712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.542712 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.774 local terms energy: -106.719506 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: 2.675 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -697.857314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.857314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.857314 (E_RNA) where: Base-Base interactions energy: -475.160 where: short stacking energy: -207.817 Base-Backbone interact. energy: -0.315 local terms energy: -222.382474 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -59.707 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -693.646033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.646033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.646033 (E_RNA) where: Base-Base interactions energy: -461.536 where: short stacking energy: -216.935 Base-Backbone interact. energy: -1.138 local terms energy: -230.972636 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -67.782 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -668.806593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.806593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.806593 (E_RNA) where: Base-Base interactions energy: -461.306 where: short stacking energy: -194.503 Base-Backbone interact. energy: 2.442 local terms energy: -209.942350 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -58.297 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -623.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.892118 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -189.273 Base-Backbone interact. energy: -0.098 local terms energy: -206.354513 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -579.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869133 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -164.373 Base-Backbone interact. energy: 3.325 local terms energy: -178.783391 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -556.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963264 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.094 local terms energy: -174.721288 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -21.845 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -517.996422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.996422 (E_RNA) where: Base-Base interactions energy: -358.019 where: short stacking energy: -154.099 Base-Backbone interact. energy: 2.256 local terms energy: -162.233104 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -400.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.102339 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.510 local terms energy: -159.783267 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -211.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.924709 (E_RNA) where: Base-Base interactions energy: -78.824 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.881 local terms energy: -132.220155 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -192.888984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.888984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.888984 (E_RNA) where: Base-Base interactions energy: -70.699 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.299 local terms energy: -121.890985 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -689.402481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.402481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.402481 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -207.055 Base-Backbone interact. energy: -0.593 local terms energy: -211.475415 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -54.104 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: 445 Temperature: 0.950000 Total energy: -676.152805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.152805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.152805 (E_RNA) where: Base-Base interactions energy: -467.791 where: short stacking energy: -209.780 Base-Backbone interact. energy: -1.880 local terms energy: -206.481897 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -31.735 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -669.193252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.193252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.193252 (E_RNA) where: Base-Base interactions energy: -453.767 where: short stacking energy: -216.952 Base-Backbone interact. energy: -1.269 local terms energy: -214.157276 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -66.227 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -608.176636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176636 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.937 local terms energy: -209.545419 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -51.035 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -615.000421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.000421 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -170.435 Base-Backbone interact. energy: 0.794 local terms energy: -182.365900 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -547.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810772 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.208 local terms energy: -187.531214 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -511.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017122 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.810 local terms energy: -163.416922 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -37.095 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -371.512371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512371 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -116.408 Base-Backbone interact. energy: -1.526 local terms energy: -144.367135 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -189.711704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.711704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.711704 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.688 local terms energy: -122.376439 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -190.387924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.387924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.387924 (E_RNA) where: Base-Base interactions energy: -79.247 where: short stacking energy: -56.394 Base-Backbone interact. energy: 1.133 local terms energy: -112.273407 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: 5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -686.470390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.470390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.470390 (E_RNA) where: Base-Base interactions energy: -465.993 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.778 local terms energy: -219.698804 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -690.055384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.055384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.055384 (E_RNA) where: Base-Base interactions energy: -472.509 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.412 local terms energy: -217.134210 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -58.375 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -680.250825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.250825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.250825 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -208.107 Base-Backbone interact. energy: -0.082 local terms energy: -229.615313 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -616.173243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.173243 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.306 local terms energy: -202.778308 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -600.374661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374661 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -150.351 Base-Backbone interact. energy: 1.394 local terms energy: -188.116628 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -587.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161671 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -178.446 Base-Backbone interact. energy: 0.530 local terms energy: -188.891331 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -518.342335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342335 (E_RNA) where: Base-Base interactions energy: -339.675 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.398 local terms energy: -178.269070 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -34.658 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -387.795170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.795170 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.389 local terms energy: -166.983076 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -215.892635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.892635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892635 (E_RNA) where: Base-Base interactions energy: -83.313 where: short stacking energy: -79.354 Base-Backbone interact. energy: -2.371 local terms energy: -130.208523 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -173.975660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.975660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.975660 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -42.531 Base-Backbone interact. energy: 1.093 local terms energy: -126.326687 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: 2.497 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -704.908820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.908820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.908820 (E_RNA) where: Base-Base interactions energy: -483.044 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.477 local terms energy: -221.388059 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -687.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.857450 (E_RNA) where: Base-Base interactions energy: -464.530 where: short stacking energy: -203.639 Base-Backbone interact. energy: -1.325 local terms energy: -222.002603 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -665.848229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.848229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.848229 (E_RNA) where: Base-Base interactions energy: -446.397 where: short stacking energy: -200.817 Base-Backbone interact. energy: -1.623 local terms energy: -217.828691 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -637.999009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.999009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.999009 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -187.725 Base-Backbone interact. energy: -0.828 local terms energy: -189.386382 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -597.865000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865000 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -169.265 Base-Backbone interact. energy: 0.284 local terms energy: -198.237661 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -43.614 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -550.903374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.903374 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -140.447 Base-Backbone interact. energy: 0.049 local terms energy: -173.729989 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -523.338563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.338563 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -164.404 Base-Backbone interact. energy: 0.441 local terms energy: -177.017691 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -46.765 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -394.039092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039092 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.547 local terms energy: -152.126545 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -193.212139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.212139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.212139 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -65.440 Base-Backbone interact. energy: 3.885 local terms energy: -118.620282 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -1.159 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: 447 Temperature: 1.350000 Total energy: -192.957988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.957988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.957988 (E_RNA) where: Base-Base interactions energy: -67.241 where: short stacking energy: -64.884 Base-Backbone interact. energy: -1.217 local terms energy: -124.499927 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -683.596597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.596597 (E_RNA) where: Base-Base interactions energy: -457.663 where: short stacking energy: -205.798 Base-Backbone interact. energy: -0.265 local terms energy: -225.668486 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -61.967 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: 448 Temperature: 0.950000 Total energy: -678.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.439589 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -202.011 Base-Backbone interact. energy: -0.408 local terms energy: -210.359899 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -660.936788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.936788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.936788 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -199.105 Base-Backbone interact. energy: -0.275 local terms energy: -215.046723 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -68.531 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -636.812448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.812448 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -186.801 Base-Backbone interact. energy: -0.161 local terms energy: -197.663676 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -604.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176307 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -175.329 Base-Backbone interact. energy: 1.134 local terms energy: -185.613166 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -569.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433962 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -158.402 Base-Backbone interact. energy: 2.044 local terms energy: -184.950446 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -496.875597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875597 (E_RNA) where: Base-Base interactions energy: -316.015 where: short stacking energy: -134.191 Base-Backbone interact. energy: -1.366 local terms energy: -179.494935 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -40.448 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -390.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970666 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -130.051 Base-Backbone interact. energy: 0.157 local terms energy: -160.837593 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -193.653040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.653040 (E_RNA) where: Base-Base interactions energy: -74.052 where: short stacking energy: -54.089 Base-Backbone interact. energy: -1.102 local terms energy: -118.498906 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: 1.864 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -174.912227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.912227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.912227 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -33.541 Base-Backbone interact. energy: 1.383 local terms energy: -101.456079 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: 10.038 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -683.325217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.325217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.325217 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -190.402 Base-Backbone interact. energy: -0.313 local terms energy: -222.827159 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -30.880 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -681.972208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.972208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.972208 (E_RNA) where: Base-Base interactions energy: -485.071 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.556 local terms energy: -196.345070 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -670.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.074771 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -189.297 Base-Backbone interact. energy: 1.011 local terms energy: -225.981641 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -625.945681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.945681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945681 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.135 local terms energy: -180.032665 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -584.395664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395664 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -162.865 Base-Backbone interact. energy: -1.066 local terms energy: -179.609049 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -556.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528397 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -147.118 Base-Backbone interact. energy: -1.106 local terms energy: -173.929884 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -493.574590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.574590 (E_RNA) where: Base-Base interactions energy: -335.036 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.733 local terms energy: -157.805392 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -427.385112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.385112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.385112 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -145.730 Base-Backbone interact. energy: 1.849 local terms energy: -150.308868 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -204.933706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.933706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.933706 (E_RNA) where: Base-Base interactions energy: -83.812 where: short stacking energy: -65.320 Base-Backbone interact. energy: 2.995 local terms energy: -124.116743 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -189.970786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.970786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.970786 (E_RNA) where: Base-Base interactions energy: -69.383 where: short stacking energy: -64.441 Base-Backbone interact. energy: 0.635 local terms energy: -121.222162 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -1.297 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -689.775501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.775501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.775501 (E_RNA) where: Base-Base interactions energy: -486.691 where: short stacking energy: -201.507 Base-Backbone interact. energy: -1.798 local terms energy: -201.286291 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -57.186 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -691.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.112566 (E_RNA) where: Base-Base interactions energy: -473.434 where: short stacking energy: -208.690 Base-Backbone interact. energy: 0.154 local terms energy: -217.832747 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -59.172 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -669.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.367962 (E_RNA) where: Base-Base interactions energy: -454.695 where: short stacking energy: -215.173 Base-Backbone interact. energy: -0.014 local terms energy: -214.658982 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -69.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -648.490405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.490405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.490405 (E_RNA) where: Base-Base interactions energy: -455.306 where: short stacking energy: -188.522 Base-Backbone interact. energy: 2.872 local terms energy: -196.056990 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -45.002 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -602.404776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404776 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -185.177 Base-Backbone interact. energy: -0.318 local terms energy: -192.550665 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -582.180234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180234 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.155 local terms energy: -183.507185 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -480.248096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.248096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.248096 (E_RNA) where: Base-Base interactions energy: -308.316 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.802 local terms energy: -171.130028 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -418.668391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.668391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.668391 (E_RNA) where: Base-Base interactions energy: -252.652 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.080 local terms energy: -165.936975 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -28.971 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -194.238102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.238102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.238102 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -62.519 Base-Backbone interact. energy: -0.533 local terms energy: -124.674284 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.377 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -178.424660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.424660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.424660 (E_RNA) where: Base-Base interactions energy: -50.730 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.533 local terms energy: -127.162071 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -696.265001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.265001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.265001 (E_RNA) where: Base-Base interactions energy: -472.150 where: short stacking energy: -202.136 Base-Backbone interact. energy: -1.467 local terms energy: -222.648431 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -678.834231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.834231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.834231 (E_RNA) where: Base-Base interactions energy: -449.119 where: short stacking energy: -206.388 Base-Backbone interact. energy: -1.383 local terms energy: -228.331464 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -672.071608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.071608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.071608 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -206.411 Base-Backbone interact. energy: -0.510 local terms energy: -213.210441 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -650.896517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.896517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.896517 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.675 local terms energy: -186.762384 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -618.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.682341 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.317 local terms energy: -196.666961 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -55.014 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -571.311357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311357 (E_RNA) where: Base-Base interactions energy: -380.137 where: short stacking energy: -172.139 Base-Backbone interact. energy: 1.209 local terms energy: -192.383610 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -23.297 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -483.852992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.852992 (E_RNA) where: Base-Base interactions energy: -317.974 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.555 local terms energy: -165.324368 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -419.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.722690 (E_RNA) where: Base-Base interactions energy: -245.027 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.507 local terms energy: -174.188241 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -198.077261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.077261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.077261 (E_RNA) where: Base-Base interactions energy: -77.700 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.532 local terms energy: -119.845377 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -4.317 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -191.797368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.797368 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -65.847 Base-Backbone interact. energy: 0.477 local terms energy: -119.774280 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -701.252832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.252832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.252832 (E_RNA) where: Base-Base interactions energy: -486.993 where: short stacking energy: -202.147 Base-Backbone interact. energy: -2.745 local terms energy: -211.515128 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -693.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.362943 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -210.332 Base-Backbone interact. energy: -1.820 local terms energy: -227.258430 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -662.456859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.456859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.456859 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -200.626 Base-Backbone interact. energy: 0.296 local terms energy: -213.952880 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -60.041 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -619.128508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.128508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.128508 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -178.336 Base-Backbone interact. energy: -1.006 local terms energy: -175.681642 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -45.426 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -593.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955255 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.964 local terms energy: -195.038102 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -574.623021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623021 (E_RNA) where: Base-Base interactions energy: -391.502 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.998 local terms energy: -182.122847 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -464.925590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.925590 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -135.091 Base-Backbone interact. energy: 0.063 local terms energy: -175.459843 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -441.454254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.454254 (E_RNA) where: Base-Base interactions energy: -280.944 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.643 local terms energy: -159.867435 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -194.401051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.401051 (E_RNA) where: Base-Base interactions energy: -69.243 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.815 local terms energy: -124.343018 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: 8.570 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -178.720175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.720175 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -56.549 Base-Backbone interact. energy: 1.700 local terms energy: -105.378928 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -693.214429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.214429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.214429 (E_RNA) where: Base-Base interactions energy: -488.878 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.220 local terms energy: -204.116492 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -57.845 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: 453 Temperature: 0.950000 Total energy: -688.118773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.118773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.118773 (E_RNA) where: Base-Base interactions energy: -465.149 where: short stacking energy: -218.510 Base-Backbone interact. energy: -1.151 local terms energy: -221.818906 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -669.765728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.765728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.765728 (E_RNA) where: Base-Base interactions energy: -462.406 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.356 local terms energy: -207.003142 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -633.076142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.076142 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -184.083 Base-Backbone interact. energy: -0.590 local terms energy: -185.494132 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -606.999872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999872 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.269 local terms energy: -199.246057 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -597.331059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331059 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -157.969 Base-Backbone interact. energy: 0.571 local terms energy: -192.524709 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -43.935 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: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -460.961634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.961634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961634 (E_RNA) where: Base-Base interactions energy: -285.772 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.093 local terms energy: -175.097149 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -431.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.204212 (E_RNA) where: Base-Base interactions energy: -276.503 where: short stacking energy: -118.532 Base-Backbone interact. energy: 1.244 local terms energy: -155.945184 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -199.331912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331912 (E_RNA) where: Base-Base interactions energy: -84.668 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.254 local terms energy: -114.410038 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -200.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698489 (E_RNA) where: Base-Base interactions energy: -83.604 where: short stacking energy: -58.142 Base-Backbone interact. energy: 2.306 local terms energy: -119.400984 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -712.458915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.458915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.458915 (E_RNA) where: Base-Base interactions energy: -477.019 where: short stacking energy: -215.957 Base-Backbone interact. energy: -1.328 local terms energy: -234.111357 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -685.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.616300 (E_RNA) where: Base-Base interactions energy: -458.323 where: short stacking energy: -207.166 Base-Backbone interact. energy: -2.357 local terms energy: -224.936250 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -658.949011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.949011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.949011 (E_RNA) where: Base-Base interactions energy: -451.343 where: short stacking energy: -181.534 Base-Backbone interact. energy: 0.031 local terms energy: -207.636447 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -35.244 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -643.722923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.722923 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -182.371 Base-Backbone interact. energy: -1.581 local terms energy: -198.445223 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -585.561812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561812 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -158.576 Base-Backbone interact. energy: -1.251 local terms energy: -191.014293 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -567.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586842 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -161.540 Base-Backbone interact. energy: 0.297 local terms energy: -166.595653 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -34.981 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: 454 Temperature: 1.200000 Total energy: -444.293300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.293300 (E_RNA) where: Base-Base interactions energy: -274.550 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.293 local terms energy: -169.450245 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -433.204437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.204437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.204437 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.321 local terms energy: -157.395607 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -223.951807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.951807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.951807 (E_RNA) where: Base-Base interactions energy: -103.780 where: short stacking energy: -57.844 Base-Backbone interact. energy: 1.235 local terms energy: -121.406539 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -194.604808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.604808 (E_RNA) where: Base-Base interactions energy: -97.758 where: short stacking energy: -60.898 Base-Backbone interact. energy: 1.944 local terms energy: -98.791420 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -704.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.348059 (E_RNA) where: Base-Base interactions energy: -484.004 where: short stacking energy: -221.281 Base-Backbone interact. energy: -0.581 local terms energy: -219.763775 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -70.204 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -691.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.684439 (E_RNA) where: Base-Base interactions energy: -473.198 where: short stacking energy: -189.332 Base-Backbone interact. energy: -1.240 local terms energy: -217.246227 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -58.048 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -669.203505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.203505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.203505 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -206.087 Base-Backbone interact. energy: 0.711 local terms energy: -220.612348 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -29.537 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -651.655554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.655554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.655554 (E_RNA) where: Base-Base interactions energy: -464.115 where: short stacking energy: -197.309 Base-Backbone interact. energy: 5.588 local terms energy: -193.128038 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.901 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: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -600.726944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726944 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -171.606 Base-Backbone interact. energy: 0.212 local terms energy: -181.885767 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.505 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -539.991454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991454 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.467 local terms energy: -169.879008 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -449.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.828995 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.051 local terms energy: -169.715859 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -431.342101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.342101 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -130.155 Base-Backbone interact. energy: 0.735 local terms energy: -164.695336 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -183.405657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.405657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.405657 (E_RNA) where: Base-Base interactions energy: -70.014 where: short stacking energy: -59.786 Base-Backbone interact. energy: 1.156 local terms energy: -114.547100 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: 11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -229.750019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.750019 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -61.319 Base-Backbone interact. energy: 0.821 local terms energy: -119.297314 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -717.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.400265 (E_RNA) where: Base-Base interactions energy: -494.434 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.395 local terms energy: -222.571627 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -685.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.259551 (E_RNA) where: Base-Base interactions energy: -457.005 where: short stacking energy: -212.065 Base-Backbone interact. energy: -0.404 local terms energy: -227.850190 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -684.939361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.939361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.939361 (E_RNA) where: Base-Base interactions energy: -458.591 where: short stacking energy: -202.535 Base-Backbone interact. energy: -0.126 local terms energy: -226.222067 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -32.662 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -627.146578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.146578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.146578 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -185.894 Base-Backbone interact. energy: -0.760 local terms energy: -191.818912 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.440 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -553.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770847 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -155.554 Base-Backbone interact. energy: 1.290 local terms energy: -190.334765 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -45.754 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -558.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985210 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.067 local terms energy: -176.462736 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -38.884 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -434.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.198193 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -139.135 Base-Backbone interact. energy: -1.686 local terms energy: -165.671087 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -430.026770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.026770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.026770 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -117.391 Base-Backbone interact. energy: -2.043 local terms energy: -159.688015 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -248.474611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.474611 (E_RNA) where: Base-Base interactions energy: -128.676 where: short stacking energy: -83.830 Base-Backbone interact. energy: 1.059 local terms energy: -120.857616 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -206.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.509928 (E_RNA) where: Base-Base interactions energy: -77.532 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.759 local terms energy: -128.219203 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -704.570803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.570803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.570803 (E_RNA) where: Base-Base interactions energy: -489.321 where: short stacking energy: -206.305 Base-Backbone interact. energy: -0.417 local terms energy: -214.832232 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -27.522 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -702.317158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.317158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.317158 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -215.006 Base-Backbone interact. energy: -0.551 local terms energy: -224.604219 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -70.080 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -676.167805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.167805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.167805 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -195.545 Base-Backbone interact. energy: 0.484 local terms energy: -213.427243 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -622.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.814410 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -168.314 Base-Backbone interact. energy: -1.075 local terms energy: -195.915455 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -34.935 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -546.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831895 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.776 local terms energy: -181.865432 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -558.349267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349267 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.355 local terms energy: -181.266396 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -445.975680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975680 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.570 local terms energy: -174.872411 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -443.264462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.264462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.264462 (E_RNA) where: Base-Base interactions energy: -281.917 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.892 local terms energy: -160.456086 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -256.013258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.013258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013258 (E_RNA) where: Base-Base interactions energy: -131.673 where: short stacking energy: -76.335 Base-Backbone interact. energy: 0.190 local terms energy: -124.530506 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -197.225054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.225054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.225054 (E_RNA) where: Base-Base interactions energy: -91.638 where: short stacking energy: -73.459 Base-Backbone interact. energy: -1.887 local terms energy: -103.700211 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -15.426 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -719.425264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.425264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.425264 (E_RNA) where: Base-Base interactions energy: -482.310 where: short stacking energy: -210.711 Base-Backbone interact. energy: -0.742 local terms energy: -236.373244 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -62.604 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -689.867800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.867800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.867800 (E_RNA) where: Base-Base interactions energy: -472.803 where: short stacking energy: -200.878 Base-Backbone interact. energy: 2.158 local terms energy: -219.222807 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -59.237 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -677.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.390994 (E_RNA) where: Base-Base interactions energy: -469.586 where: short stacking energy: -200.453 Base-Backbone interact. energy: -1.331 local terms energy: -206.473759 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -52.896 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: 458 Temperature: 1.050000 Total energy: -649.400011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.400011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.400011 (E_RNA) where: Base-Base interactions energy: -451.743 where: short stacking energy: -179.277 Base-Backbone interact. energy: 0.026 local terms energy: -197.683401 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -564.911661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911661 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -175.752 Base-Backbone interact. energy: 0.037 local terms energy: -185.403802 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.550811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550811 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.924 local terms energy: -189.109215 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -490.646738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.646738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.646738 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -129.747 Base-Backbone interact. energy: -1.117 local terms energy: -153.614545 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -412.184587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.184587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.184587 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -135.387 Base-Backbone interact. energy: 1.011 local terms energy: -150.231950 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -276.237573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.237573 (E_RNA) where: Base-Base interactions energy: -142.345 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.587 local terms energy: -133.305103 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -208.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092336 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -65.828 Base-Backbone interact. energy: 1.223 local terms energy: -123.295309 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -712.135615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.135615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.135615 (E_RNA) where: Base-Base interactions energy: -481.852 where: short stacking energy: -213.934 Base-Backbone interact. energy: -0.965 local terms energy: -229.318880 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -694.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.401183 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -218.472 Base-Backbone interact. energy: -0.847 local terms energy: -214.674011 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -664.011240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.011240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.011240 (E_RNA) where: Base-Base interactions energy: -449.506 where: short stacking energy: -201.069 Base-Backbone interact. energy: -0.282 local terms energy: -214.223206 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -57.025 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -642.957694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.957694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.957694 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -184.003 Base-Backbone interact. energy: -1.086 local terms energy: -205.812793 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -549.839075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839075 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.032 local terms energy: -187.627015 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.746435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746435 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -156.548 Base-Backbone interact. energy: -1.621 local terms energy: -183.143003 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -42.521 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -528.188300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.188300 (E_RNA) where: Base-Base interactions energy: -348.794 where: short stacking energy: -156.650 Base-Backbone interact. energy: 2.066 local terms energy: -181.460488 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -421.175175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.175175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.175175 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -128.568 Base-Backbone interact. energy: 2.619 local terms energy: -163.915308 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -368.423748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.423748 (E_RNA) where: Base-Base interactions energy: -213.412 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.248 local terms energy: -154.763858 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -171.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.354980 (E_RNA) where: Base-Base interactions energy: -78.709 where: short stacking energy: -73.955 Base-Backbone interact. energy: -0.851 local terms energy: -91.794940 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.614 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -699.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.791959 (E_RNA) where: Base-Base interactions energy: -466.480 where: short stacking energy: -212.345 Base-Backbone interact. energy: -0.799 local terms energy: -232.512448 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -693.201375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.201375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.201375 (E_RNA) where: Base-Base interactions energy: -459.577 where: short stacking energy: -211.292 Base-Backbone interact. energy: -0.109 local terms energy: -233.515293 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -67.766 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -655.773566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.773566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.773566 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -195.569 Base-Backbone interact. energy: -1.449 local terms energy: -206.069573 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -637.573600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.573600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573600 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -200.559 Base-Backbone interact. energy: -0.938 local terms energy: -197.259339 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -607.681353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681353 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -181.316 Base-Backbone interact. energy: -0.383 local terms energy: -195.297939 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -45.905 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.022745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022745 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -171.841 Base-Backbone interact. energy: 2.434 local terms energy: -182.720839 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -504.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.275286 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.813 local terms energy: -164.402698 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -382.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.055168 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.226 local terms energy: -131.398618 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -320.488661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.488661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.488661 (E_RNA) where: Base-Base interactions energy: -182.428 where: short stacking energy: -84.992 Base-Backbone interact. energy: -1.514 local terms energy: -136.547031 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -215.615984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.615984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.615984 (E_RNA) where: Base-Base interactions energy: -97.109 where: short stacking energy: -56.872 Base-Backbone interact. energy: 1.977 local terms energy: -120.483282 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -0.657 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -696.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.785695 (E_RNA) where: Base-Base interactions energy: -485.600 where: short stacking energy: -207.412 Base-Backbone interact. energy: 0.987 local terms energy: -212.172726 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -682.357454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.357454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.357454 (E_RNA) where: Base-Base interactions energy: -482.638 where: short stacking energy: -199.455 Base-Backbone interact. energy: -0.572 local terms energy: -199.147671 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -20.897 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -676.476896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.476896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.476896 (E_RNA) where: Base-Base interactions energy: -450.122 where: short stacking energy: -213.420 Base-Backbone interact. energy: -0.185 local terms energy: -226.170257 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -632.903200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.903200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903200 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -190.492 Base-Backbone interact. energy: 0.288 local terms energy: -198.751806 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -608.459239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459239 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -179.913 Base-Backbone interact. energy: -0.526 local terms energy: -196.838561 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -515.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972516 (E_RNA) where: Base-Base interactions energy: -339.692 where: short stacking energy: -156.368 Base-Backbone interact. energy: -1.069 local terms energy: -175.212229 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -492.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906823 (E_RNA) where: Base-Base interactions energy: -326.487 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.342 local terms energy: -166.077366 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -373.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684509 (E_RNA) where: Base-Base interactions energy: -212.732 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.100 local terms energy: -160.851929 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -19.707 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -267.056564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.056564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056564 (E_RNA) where: Base-Base interactions energy: -134.077 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.686 local terms energy: -132.293845 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -220.965095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965095 (E_RNA) where: Base-Base interactions energy: -98.418 where: short stacking energy: -56.485 Base-Backbone interact. energy: 1.589 local terms energy: -124.136935 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -726.357589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.357589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.357589 (E_RNA) where: Base-Base interactions energy: -495.455 where: short stacking energy: -226.363 Base-Backbone interact. energy: -1.114 local terms energy: -229.789271 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -37.442 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: 462 Temperature: 0.950000 Total energy: -687.673536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.673536 (E_RNA) where: Base-Base interactions energy: -477.925 where: short stacking energy: -191.722 Base-Backbone interact. energy: -1.532 local terms energy: -208.216349 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -668.889645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.889645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.889645 (E_RNA) where: Base-Base interactions energy: -455.427 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.840 local terms energy: -212.623004 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -69.258 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -623.279732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.279732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.279732 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -193.028 Base-Backbone interact. energy: 0.599 local terms energy: -192.824914 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -48.585 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: 462 Temperature: 1.100000 Total energy: -567.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470135 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.907 local terms energy: -182.151242 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -594.528672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528672 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -180.072 Base-Backbone interact. energy: -0.870 local terms energy: -177.604858 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -502.329711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.329711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.329711 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -127.266 Base-Backbone interact. energy: 0.158 local terms energy: -179.234195 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -27.949 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -397.931812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.931812 (E_RNA) where: Base-Base interactions energy: -235.206 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.796 local terms energy: -161.929395 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -192.094484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.094484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.094484 (E_RNA) where: Base-Base interactions energy: -69.557 where: short stacking energy: -69.351 Base-Backbone interact. energy: 0.299 local terms energy: -122.836548 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -7.528 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -172.751074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.751074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.751074 (E_RNA) where: Base-Base interactions energy: -56.629 where: short stacking energy: -53.301 Base-Backbone interact. energy: 0.176 local terms energy: -116.298123 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: 0.719 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -696.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.428119 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -207.269 Base-Backbone interact. energy: -0.838 local terms energy: -232.852066 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -671.559502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.559502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.559502 (E_RNA) where: Base-Base interactions energy: -454.896 where: short stacking energy: -208.257 Base-Backbone interact. energy: -0.272 local terms energy: -216.391231 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -66.913 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -653.467334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.467334 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -191.330 Base-Backbone interact. energy: -0.898 local terms energy: -211.691197 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -55.673 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: 463 Temperature: 1.050000 Total energy: -620.325308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.325308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.325308 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -180.284 Base-Backbone interact. energy: -0.615 local terms energy: -205.574077 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -605.496594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496594 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.288 local terms energy: -198.975647 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -543.010030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010030 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -156.743 Base-Backbone interact. energy: 0.101 local terms energy: -173.393857 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -39.328 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.697946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697946 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.426 local terms energy: -186.214789 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -420.287622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.287622 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.757 local terms energy: -173.567927 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -25.670 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -231.374132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374132 (E_RNA) where: Base-Base interactions energy: -98.850 where: short stacking energy: -67.689 Base-Backbone interact. energy: -0.317 local terms energy: -132.206549 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -183.920819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.920819 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -62.603 Base-Backbone interact. energy: 1.829 local terms energy: -121.247805 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -714.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.226348 (E_RNA) where: Base-Base interactions energy: -491.692 where: short stacking energy: -217.228 Base-Backbone interact. energy: -0.995 local terms energy: -221.539630 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -67.610 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: 464 Temperature: 0.950000 Total energy: -670.244554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.244554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.244554 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -204.488 Base-Backbone interact. energy: -0.083 local terms energy: -219.256524 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -60.092 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -677.055119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.055119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.055119 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.789 local terms energy: -227.502598 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -633.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.944768 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -184.911 Base-Backbone interact. energy: -0.607 local terms energy: -191.983323 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -568.288815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288815 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.667 local terms energy: -178.135135 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -549.248082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248082 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.918 local terms energy: -182.791049 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -557.717050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717050 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -168.406 Base-Backbone interact. energy: 1.670 local terms energy: -190.117765 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -390.462441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.462441 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -123.273 Base-Backbone interact. energy: -1.326 local terms energy: -161.109128 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -29.287 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -191.211022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.211022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.211022 (E_RNA) where: Base-Base interactions energy: -75.734 where: short stacking energy: -63.534 Base-Backbone interact. energy: 0.615 local terms energy: -116.092190 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -4.133 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -236.313157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313157 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -83.817 Base-Backbone interact. energy: -2.003 local terms energy: -110.937211 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -6.294 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: 465 Temperature: 0.900000 Total energy: -711.885404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.885404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.885404 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -218.617 Base-Backbone interact. energy: -0.684 local terms energy: -217.299190 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -679.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.951870 (E_RNA) where: Base-Base interactions energy: -467.524 where: short stacking energy: -216.699 Base-Backbone interact. energy: -0.480 local terms energy: -211.948864 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -59.697 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -655.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.397988 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -188.818 Base-Backbone interact. energy: -0.473 local terms energy: -208.237265 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -636.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.323159 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -188.778 Base-Backbone interact. energy: -0.466 local terms energy: -198.482720 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -572.087736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087736 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.275 local terms energy: -194.701384 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -578.323806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323806 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.441 local terms energy: -179.513015 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -511.348126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348126 (E_RNA) where: Base-Base interactions energy: -336.340 where: short stacking energy: -139.553 Base-Backbone interact. energy: 1.941 local terms energy: -176.948406 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -406.739948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.739948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.739948 (E_RNA) where: Base-Base interactions energy: -241.540 where: short stacking energy: -104.068 Base-Backbone interact. energy: -1.298 local terms energy: -163.901871 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -21.079 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -209.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.341293 (E_RNA) where: Base-Base interactions energy: -90.378 where: short stacking energy: -82.982 Base-Backbone interact. energy: 3.708 local terms energy: -122.671643 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -185.440678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.440678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.440678 (E_RNA) where: Base-Base interactions energy: -68.087 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.952 local terms energy: -116.402452 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -685.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.676609 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -212.794 Base-Backbone interact. energy: -1.606 local terms energy: -211.339586 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -60.389 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: 466 Temperature: 0.950000 Total energy: -690.829554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.829554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.829554 (E_RNA) where: Base-Base interactions energy: -467.531 where: short stacking energy: -215.662 Base-Backbone interact. energy: -1.041 local terms energy: -222.257673 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -67.157 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -653.007523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.007523 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -184.165 Base-Backbone interact. energy: -1.003 local terms energy: -195.993880 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -44.772 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -636.945319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.945319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.945319 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -193.469 Base-Backbone interact. energy: -0.247 local terms energy: -202.996760 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -590.215953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215953 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -159.506 Base-Backbone interact. energy: 0.298 local terms energy: -175.648170 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -36.455 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.108643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108643 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.681 local terms energy: -177.334471 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -528.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.424419 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -157.499 Base-Backbone interact. energy: 0.462 local terms energy: -180.627952 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -377.561794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.561794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.561794 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -125.062 Base-Backbone interact. energy: 0.563 local terms energy: -141.233609 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -195.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.826319 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.478 local terms energy: -136.698556 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -189.946732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946732 (E_RNA) where: Base-Base interactions energy: -80.479 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.361 local terms energy: -109.106670 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 0.396 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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -687.292436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.292436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.292436 (E_RNA) where: Base-Base interactions energy: -454.909 where: short stacking energy: -210.328 Base-Backbone interact. energy: 0.075 local terms energy: -232.458467 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -38.015 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -693.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298505 (E_RNA) where: Base-Base interactions energy: -470.323 where: short stacking energy: -215.208 Base-Backbone interact. energy: -1.205 local terms energy: -221.769711 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -22.832 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: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -677.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.142455 (E_RNA) where: Base-Base interactions energy: -473.859 where: short stacking energy: -194.948 Base-Backbone interact. energy: -0.893 local terms energy: -202.391010 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -51.412 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -659.347709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.347709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.347709 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -196.065 Base-Backbone interact. energy: -0.169 local terms energy: -224.280849 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -543.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631415 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.885 local terms energy: -171.580314 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -565.162042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.162042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162042 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.866 local terms energy: -179.663287 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -28.991 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -533.701238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.701238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701238 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.899 local terms energy: -169.782485 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -383.420716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.420716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.420716 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -110.150 Base-Backbone interact. energy: 2.318 local terms energy: -160.235689 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -201.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.314706 (E_RNA) where: Base-Base interactions energy: -82.764 where: short stacking energy: -61.594 Base-Backbone interact. energy: -0.319 local terms energy: -118.231645 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: 1.988 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -178.358520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.358520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.358520 (E_RNA) where: Base-Base interactions energy: -58.075 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.925 local terms energy: -119.358536 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -705.075269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.075269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.075269 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -225.207 Base-Backbone interact. energy: -0.026 local terms energy: -230.199806 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -677.559862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.559862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.559862 (E_RNA) where: Base-Base interactions energy: -464.225 where: short stacking energy: -206.408 Base-Backbone interact. energy: -0.953 local terms energy: -212.381791 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -21.994 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -651.766785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.766785 (E_RNA) where: Base-Base interactions energy: -453.701 where: short stacking energy: -188.293 Base-Backbone interact. energy: -1.289 local terms energy: -196.776350 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -44.701 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: 468 Temperature: 1.050000 Total energy: -635.567888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.567888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.567888 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -201.308 Base-Backbone interact. energy: 0.340 local terms energy: -196.941345 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -578.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351475 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -173.106 Base-Backbone interact. energy: 0.555 local terms energy: -195.702361 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -529.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018322 (E_RNA) where: Base-Base interactions energy: -355.864 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.633 local terms energy: -172.520979 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -37.916 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -529.904312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.904312 (E_RNA) where: Base-Base interactions energy: -345.721 where: short stacking energy: -143.374 Base-Backbone interact. energy: -1.314 local terms energy: -182.869079 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -363.235583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.235583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235583 (E_RNA) where: Base-Base interactions energy: -208.107 where: short stacking energy: -106.586 Base-Backbone interact. energy: -1.913 local terms energy: -153.215198 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -15.503 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -207.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.470059 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -70.835 Base-Backbone interact. energy: -1.021 local terms energy: -129.136309 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -191.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.025205 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -60.839 Base-Backbone interact. energy: -1.068 local terms energy: -108.693593 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -7.446 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -701.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.802175 (E_RNA) where: Base-Base interactions energy: -473.332 where: short stacking energy: -224.000 Base-Backbone interact. energy: 0.040 local terms energy: -228.510499 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -686.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.685902 (E_RNA) where: Base-Base interactions energy: -481.048 where: short stacking energy: -212.661 Base-Backbone interact. energy: 2.906 local terms energy: -208.544457 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -653.803026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.803026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.803026 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -200.905 Base-Backbone interact. energy: -0.496 local terms energy: -201.499064 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -642.218814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.218814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.218814 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -195.033 Base-Backbone interact. energy: -0.392 local terms energy: -202.453033 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -56.948 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.748471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748471 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.677 local terms energy: -188.827102 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -548.216677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.216677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216677 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.250 local terms energy: -189.717476 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -518.643801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643801 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -133.491 Base-Backbone interact. energy: 1.662 local terms energy: -164.601134 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -371.166044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.166044 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -131.654 Base-Backbone interact. energy: 0.217 local terms energy: -139.887229 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -217.246756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.246756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.246756 (E_RNA) where: Base-Base interactions energy: -74.897 where: short stacking energy: -67.255 Base-Backbone interact. energy: -0.368 local terms energy: -141.981514 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -10.798 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -180.161293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.161293 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -55.674 Base-Backbone interact. energy: 1.636 local terms energy: -117.228859 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -703.058354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.058354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.058354 (E_RNA) where: Base-Base interactions energy: -467.261 where: short stacking energy: -213.551 Base-Backbone interact. energy: -0.245 local terms energy: -235.551935 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -72.308 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -690.399544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.399544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.399544 (E_RNA) where: Base-Base interactions energy: -474.958 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.399 local terms energy: -215.042844 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -668.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.438618 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -195.405 Base-Backbone interact. energy: -0.129 local terms energy: -227.975478 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -626.607025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.607025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.607025 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.430 local terms energy: -202.642153 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -26.298 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -569.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221258 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.441 local terms energy: -202.255158 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -580.194863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194863 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -173.178 Base-Backbone interact. energy: 0.297 local terms energy: -192.954311 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.155 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -489.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219493 (E_RNA) where: Base-Base interactions energy: -326.638 where: short stacking energy: -129.437 Base-Backbone interact. energy: -2.590 local terms energy: -159.991281 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -368.006898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006898 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.373 local terms energy: -141.214913 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -209.685649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.685649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.685649 (E_RNA) where: Base-Base interactions energy: -108.066 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.013 local terms energy: -101.606364 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -176.207457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.207457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.207457 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -48.971 Base-Backbone interact. energy: -1.706 local terms energy: -112.854657 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -703.238228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.238228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.238228 (E_RNA) where: Base-Base interactions energy: -479.957 where: short stacking energy: -221.238 Base-Backbone interact. energy: 0.883 local terms energy: -224.163940 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -695.838119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.838119 (E_RNA) where: Base-Base interactions energy: -485.467 where: short stacking energy: -203.203 Base-Backbone interact. energy: 1.323 local terms energy: -211.694037 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -55.043 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -642.689683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.689683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.689683 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -198.694 Base-Backbone interact. energy: -0.105 local terms energy: -217.022667 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -635.047289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.047289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.047289 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -186.804 Base-Backbone interact. energy: -1.113 local terms energy: -204.121046 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -55.267 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -609.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211281 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -165.366 Base-Backbone interact. energy: -1.475 local terms energy: -197.766578 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -587.386333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386333 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -179.225 Base-Backbone interact. energy: -1.731 local terms energy: -170.973576 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -479.644974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.644974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.644974 (E_RNA) where: Base-Base interactions energy: -304.154 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.593 local terms energy: -174.898371 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -370.760785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760785 (E_RNA) where: Base-Base interactions energy: -212.286 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.552 local terms energy: -157.922547 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -19.119 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -211.111473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.111473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111473 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -70.857 Base-Backbone interact. energy: -1.529 local terms energy: -126.603387 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -12.810 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -184.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.041653 (E_RNA) where: Base-Base interactions energy: -68.812 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.168 local terms energy: -115.061909 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -710.887383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.887383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.887383 (E_RNA) where: Base-Base interactions energy: -480.781 where: short stacking energy: -229.740 Base-Backbone interact. energy: -0.007 local terms energy: -230.098986 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -69.679 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: 472 Temperature: 0.950000 Total energy: -669.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.547650 (E_RNA) where: Base-Base interactions energy: -474.239 where: short stacking energy: -201.538 Base-Backbone interact. energy: -0.554 local terms energy: -194.754157 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -53.153 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: 472 Temperature: 1.000000 Total energy: -663.527863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.527863 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.962 local terms energy: -212.097548 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -657.023053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.023053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.023053 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -190.585 Base-Backbone interact. energy: 0.066 local terms energy: -217.542062 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -54.194 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -606.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007048 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.647 local terms energy: -196.454382 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -47.288 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -557.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280940 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.364 local terms energy: -188.514623 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -474.842316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.842316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842316 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.735 local terms energy: -161.855575 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -397.127623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127623 (E_RNA) where: Base-Base interactions energy: -232.118 where: short stacking energy: -125.373 Base-Backbone interact. energy: 1.051 local terms energy: -166.060981 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -188.220755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.220755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.220755 (E_RNA) where: Base-Base interactions energy: -55.995 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.191 local terms energy: -132.034746 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -0.626 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -192.732753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.732753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.732753 (E_RNA) where: Base-Base interactions energy: -65.241 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.432 local terms energy: -127.059024 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -701.279058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.279058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.279058 (E_RNA) where: Base-Base interactions energy: -473.539 where: short stacking energy: -222.059 Base-Backbone interact. energy: -0.600 local terms energy: -227.140368 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -690.069750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.069750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.069750 (E_RNA) where: Base-Base interactions energy: -473.246 where: short stacking energy: -211.894 Base-Backbone interact. energy: 0.645 local terms energy: -217.468422 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -662.973729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.973729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.973729 (E_RNA) where: Base-Base interactions energy: -463.573 where: short stacking energy: -194.204 Base-Backbone interact. energy: -0.185 local terms energy: -199.215923 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -53.609 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -620.754756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.754756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754756 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -182.373 Base-Backbone interact. energy: -0.243 local terms energy: -194.902506 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.978 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -641.523206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.523206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.523206 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.634 local terms energy: -192.710454 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -57.968 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.046014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.046014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046014 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -150.426 Base-Backbone interact. energy: 2.841 local terms energy: -178.368726 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -32.038 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -470.830515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830515 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -145.911 Base-Backbone interact. energy: 3.265 local terms energy: -149.361033 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -367.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107349 (E_RNA) where: Base-Base interactions energy: -224.514 where: short stacking energy: -108.185 Base-Backbone interact. energy: 1.454 local terms energy: -144.047162 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -19.645 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -197.474931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.474931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.474931 (E_RNA) where: Base-Base interactions energy: -79.193 where: short stacking energy: -73.727 Base-Backbone interact. energy: 1.009 local terms energy: -119.290352 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -220.680334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.680334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680334 (E_RNA) where: Base-Base interactions energy: -100.661 where: short stacking energy: -73.395 Base-Backbone interact. energy: 0.067 local terms energy: -120.085873 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -6.617 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -703.154162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.154162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.154162 (E_RNA) where: Base-Base interactions energy: -494.133 where: short stacking energy: -212.098 Base-Backbone interact. energy: 0.211 local terms energy: -209.231762 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -54.143 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -686.677613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.677613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.677613 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -213.421 Base-Backbone interact. energy: -0.164 local terms energy: -230.515251 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -659.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.773799 (E_RNA) where: Base-Base interactions energy: -456.754 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.601 local terms energy: -202.418591 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -614.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710861 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -179.978 Base-Backbone interact. energy: -0.575 local terms energy: -186.547640 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -591.837987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837987 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -166.319 Base-Backbone interact. energy: 1.978 local terms energy: -190.942934 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -607.078103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078103 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -189.233 Base-Backbone interact. energy: -0.144 local terms energy: -198.804401 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -533.590027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590027 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.465 local terms energy: -170.604628 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -405.537981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.537981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.537981 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -120.088 Base-Backbone interact. energy: 0.087 local terms energy: -164.206124 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -215.939274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939274 (E_RNA) where: Base-Base interactions energy: -94.915 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.617 local terms energy: -120.407248 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -22.708 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -184.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.418379 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -50.683 Base-Backbone interact. energy: 0.500 local terms energy: -132.085360 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -7.675 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: 475 Temperature: 0.900000 Total energy: -699.791697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.791697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.791697 (E_RNA) where: Base-Base interactions energy: -486.178 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.472 local terms energy: -213.142326 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -49.904 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -698.958310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.958310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.958310 (E_RNA) where: Base-Base interactions energy: -473.530 where: short stacking energy: -213.766 Base-Backbone interact. energy: -1.770 local terms energy: -223.658986 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -639.449590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.449590 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.406 local terms energy: -194.789153 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -46.714 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -598.626373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626373 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.227 local terms energy: -189.364387 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -541.257110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.257110 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -148.763 Base-Backbone interact. energy: -1.306 local terms energy: -173.769167 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -616.431201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.431201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.431201 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -186.555 Base-Backbone interact. energy: -0.557 local terms energy: -194.928363 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -551.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.147437 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.473 local terms energy: -177.000918 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -387.242523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.242523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242523 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -109.978 Base-Backbone interact. energy: -1.784 local terms energy: -169.510737 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -218.459405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.459405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.459405 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -59.536 Base-Backbone interact. energy: 2.424 local terms energy: -136.893178 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -169.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.099294 (E_RNA) where: Base-Base interactions energy: -64.741 where: short stacking energy: -52.616 Base-Backbone interact. energy: 0.211 local terms energy: -104.568694 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: 5.515 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -696.363329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.363329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.363329 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -209.631 Base-Backbone interact. energy: -0.281 local terms energy: -213.272908 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -679.269698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.269698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.269698 (E_RNA) where: Base-Base interactions energy: -451.391 where: short stacking energy: -215.430 Base-Backbone interact. energy: 0.384 local terms energy: -228.263619 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -64.903 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -640.112311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.112311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.112311 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.104 local terms energy: -203.793255 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -615.952988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.952988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952988 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -190.426 Base-Backbone interact. energy: -0.169 local terms energy: -202.053043 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -50.125 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -622.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.150779 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -186.517 Base-Backbone interact. energy: -1.379 local terms energy: -211.936921 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -540.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.733993 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.534 local terms energy: -185.339340 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.172 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: 476 Temperature: 1.200000 Total energy: -545.325717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.325717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.325717 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.682 local terms energy: -178.037412 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -34.989 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -368.683726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.683726 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.668 local terms energy: -137.456190 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -188.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906660 (E_RNA) where: Base-Base interactions energy: -65.006 where: short stacking energy: -54.800 Base-Backbone interact. energy: -1.194 local terms energy: -122.706550 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -179.482099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.482099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.482099 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.105 local terms energy: -115.100325 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -6.331 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -696.368078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.368078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.368078 (E_RNA) where: Base-Base interactions energy: -479.492 where: short stacking energy: -212.677 Base-Backbone interact. energy: -0.560 local terms energy: -216.316168 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -677.501330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.501330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.501330 (E_RNA) where: Base-Base interactions energy: -457.054 where: short stacking energy: -213.114 Base-Backbone interact. energy: -0.812 local terms energy: -219.635907 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -661.837349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.837349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837349 (E_RNA) where: Base-Base interactions energy: -446.172 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.733 local terms energy: -214.932608 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -54.422 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -613.250034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.250034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250034 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.331 local terms energy: -193.962101 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -51.200 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: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -645.615085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.615085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.615085 (E_RNA) where: Base-Base interactions energy: -444.653 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.925 local terms energy: -200.037874 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -511.744726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.744726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744726 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -138.650 Base-Backbone interact. energy: -1.946 local terms energy: -160.188553 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -510.385595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385595 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.383 local terms energy: -153.832688 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -388.505565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.505565 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.401 local terms energy: -161.750718 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -21.612 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: 477 Temperature: 1.300000 Total energy: -208.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.035334 (E_RNA) where: Base-Base interactions energy: -82.712 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.515 local terms energy: -124.808827 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -187.000258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.000258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.000258 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.976 local terms energy: -116.235436 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -684.131424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.131424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.131424 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -199.613 Base-Backbone interact. energy: 1.759 local terms energy: -210.825589 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -700.960292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.960292 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -220.137 Base-Backbone interact. energy: 0.877 local terms energy: -224.527290 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -651.321888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.321888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.321888 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.535 local terms energy: -211.709840 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -51.585 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -617.511943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.511943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.511943 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -181.291 Base-Backbone interact. energy: -0.696 local terms energy: -192.494208 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -41.049 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -544.994409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.994409 (E_RNA) where: Base-Base interactions energy: -349.721 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.457 local terms energy: -194.816659 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -40.773 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: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -622.724752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.724752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.724752 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.499 local terms energy: -191.746915 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -494.967017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967017 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.801 local terms energy: -166.672524 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -34.245 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -350.808605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.808605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.808605 (E_RNA) where: Base-Base interactions energy: -206.360 where: short stacking energy: -97.642 Base-Backbone interact. energy: -0.285 local terms energy: -144.163872 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -9.496 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -213.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.400884 (E_RNA) where: Base-Base interactions energy: -77.907 where: short stacking energy: -70.322 Base-Backbone interact. energy: 0.518 local terms energy: -136.012446 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -190.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.746418 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.920 local terms energy: -110.838460 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -658.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.834788 (E_RNA) where: Base-Base interactions energy: -452.952 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.365 local terms energy: -205.517746 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -675.164909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.164909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.164909 (E_RNA) where: Base-Base interactions energy: -460.275 where: short stacking energy: -203.188 Base-Backbone interact. energy: -0.319 local terms energy: -214.571221 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -27.660 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -651.046890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.046890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.046890 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -200.510 Base-Backbone interact. energy: -0.242 local terms energy: -212.771346 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -601.767659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.767659 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -168.487 Base-Backbone interact. energy: 1.634 local terms energy: -193.217463 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -38.632 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: 479 Temperature: 1.100000 Total energy: -564.999567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999567 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.232 local terms energy: -176.886857 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.310 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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -615.692760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.692760 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.926 local terms energy: -195.219885 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -469.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.350534 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.337 local terms energy: -169.895079 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -357.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.818457 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.681 local terms energy: -150.795539 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -205.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.882327 (E_RNA) where: Base-Base interactions energy: -83.787 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.260 local terms energy: -121.835070 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -177.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.485580 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.266 local terms energy: -116.200131 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: 2.558 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -703.546542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.546542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.546542 (E_RNA) where: Base-Base interactions energy: -476.667 where: short stacking energy: -223.307 Base-Backbone interact. energy: 0.266 local terms energy: -227.145625 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -667.595906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.595906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.595906 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -186.734 Base-Backbone interact. energy: -0.717 local terms energy: -205.737480 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -674.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.911709 (E_RNA) where: Base-Base interactions energy: -460.896 where: short stacking energy: -195.764 Base-Backbone interact. energy: -0.464 local terms energy: -213.552064 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -61.041 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -597.885642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885642 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -171.466 Base-Backbone interact. energy: -1.388 local terms energy: -191.739209 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -45.227 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -631.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.125485 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -187.889 Base-Backbone interact. energy: -1.096 local terms energy: -202.581890 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -551.156071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156071 (E_RNA) where: Base-Base interactions energy: -372.674 where: short stacking energy: -146.693 Base-Backbone interact. energy: -1.014 local terms energy: -177.468440 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -504.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602370 (E_RNA) where: Base-Base interactions energy: -338.537 where: short stacking energy: -132.803 Base-Backbone interact. energy: -1.542 local terms energy: -164.523583 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -368.749427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749427 (E_RNA) where: Base-Base interactions energy: -216.761 where: short stacking energy: -120.998 Base-Backbone interact. energy: 0.008 local terms energy: -151.996981 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -199.426658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.426658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426658 (E_RNA) where: Base-Base interactions energy: -77.222 where: short stacking energy: -53.599 Base-Backbone interact. energy: 4.140 local terms energy: -126.344403 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -181.779900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.779900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.779900 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -48.376 Base-Backbone interact. energy: 2.210 local terms energy: -109.975138 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: 15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -712.174455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.174455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.174455 (E_RNA) where: Base-Base interactions energy: -485.057 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.012 local terms energy: -227.105336 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -667.814043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.814043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.814043 (E_RNA) where: Base-Base interactions energy: -467.346 where: short stacking energy: -194.146 Base-Backbone interact. energy: -0.339 local terms energy: -200.129641 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -677.942059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.942059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.942059 (E_RNA) where: Base-Base interactions energy: -457.098 where: short stacking energy: -208.799 Base-Backbone interact. energy: -1.315 local terms energy: -219.528319 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -60.790 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -657.694931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.694931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.694931 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -188.750 Base-Backbone interact. energy: -0.340 local terms energy: -211.725530 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -53.948 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -620.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.283871 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -189.740 Base-Backbone interact. energy: -0.581 local terms energy: -193.386189 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -525.671070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671070 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -143.203 Base-Backbone interact. energy: -1.029 local terms energy: -174.682191 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -489.508830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.508830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508830 (E_RNA) where: Base-Base interactions energy: -328.521 where: short stacking energy: -143.909 Base-Backbone interact. energy: -1.774 local terms energy: -159.214184 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.960 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: 481 Temperature: 1.250000 Total energy: -356.974752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.974752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974752 (E_RNA) where: Base-Base interactions energy: -207.062 where: short stacking energy: -108.017 Base-Backbone interact. energy: 0.548 local terms energy: -150.460946 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -191.276238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.276238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.276238 (E_RNA) where: Base-Base interactions energy: -74.514 where: short stacking energy: -50.435 Base-Backbone interact. energy: 0.185 local terms energy: -116.947497 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -19.723 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -221.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.854018 (E_RNA) where: Base-Base interactions energy: -106.310 where: short stacking energy: -62.649 Base-Backbone interact. energy: -1.322 local terms energy: -114.221862 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.456 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -702.241497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.241497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.241497 (E_RNA) where: Base-Base interactions energy: -464.827 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.081 local terms energy: -237.333245 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -670.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.153017 (E_RNA) where: Base-Base interactions energy: -469.566 where: short stacking energy: -203.072 Base-Backbone interact. energy: -0.753 local terms energy: -199.833269 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -671.676406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.676406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.676406 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.478 local terms energy: -223.161023 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -648.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.979890 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -198.152 Base-Backbone interact. energy: 0.028 local terms energy: -216.567555 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -600.389098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389098 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -156.110 Base-Backbone interact. energy: -1.473 local terms energy: -196.762832 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -531.513615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.513615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.513615 (E_RNA) where: Base-Base interactions energy: -347.147 where: short stacking energy: -148.071 Base-Backbone interact. energy: 0.205 local terms energy: -184.572178 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -38.229 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: 482 Temperature: 1.200000 Total energy: -497.813392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.813392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813392 (E_RNA) where: Base-Base interactions energy: -333.126 where: short stacking energy: -149.742 Base-Backbone interact. energy: 0.200 local terms energy: -164.887300 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -27.865 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: 482 Temperature: 1.250000 Total energy: -388.003405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.003405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003405 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.939 local terms energy: -160.635157 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -203.241083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.241083 (E_RNA) where: Base-Base interactions energy: -69.639 where: short stacking energy: -53.958 Base-Backbone interact. energy: -0.552 local terms energy: -133.050277 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: 7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -183.964442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.964442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.964442 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -65.270 Base-Backbone interact. energy: 0.022 local terms energy: -116.814875 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -709.499126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.499126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.499126 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -223.716 Base-Backbone interact. energy: -0.695 local terms energy: -230.756949 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -33.678 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -674.064728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.064728 (E_RNA) where: Base-Base interactions energy: -481.967 where: short stacking energy: -198.272 Base-Backbone interact. energy: 0.749 local terms energy: -192.846873 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -52.017 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -672.708784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.708784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.708784 (E_RNA) where: Base-Base interactions energy: -456.841 where: short stacking energy: -205.693 Base-Backbone interact. energy: -1.638 local terms energy: -214.229831 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -638.482705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.482705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.482705 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.299 local terms energy: -211.636037 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834662 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -158.060 Base-Backbone interact. energy: -2.395 local terms energy: -191.239257 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -46.440 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -520.967334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.967334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967334 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.794 local terms energy: -189.449835 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -537.207134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207134 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.760 local terms energy: -158.503763 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -372.121016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.121016 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -110.200 Base-Backbone interact. energy: -0.352 local terms energy: -163.299459 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -184.729176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.729176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.729176 (E_RNA) where: Base-Base interactions energy: -56.588 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.668 local terms energy: -127.473456 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: 7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -202.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.892502 (E_RNA) where: Base-Base interactions energy: -76.837 where: short stacking energy: -42.377 Base-Backbone interact. energy: 0.636 local terms energy: -126.691309 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -5.552 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -708.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.019496 (E_RNA) where: Base-Base interactions energy: -473.782 where: short stacking energy: -223.024 Base-Backbone interact. energy: -0.731 local terms energy: -233.506191 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -74.339 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -651.235290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.235290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.235290 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -189.713 Base-Backbone interact. energy: 0.042 local terms energy: -196.976388 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -44.787 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -666.688035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.688035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688035 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -190.198 Base-Backbone interact. energy: -0.172 local terms energy: -210.333892 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -634.234502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.234502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.234502 (E_RNA) where: Base-Base interactions energy: -445.328 where: short stacking energy: -195.775 Base-Backbone interact. energy: 0.801 local terms energy: -189.707535 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.708236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708236 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -180.455 Base-Backbone interact. energy: 0.118 local terms energy: -201.159231 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -477.840624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.840624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.840624 (E_RNA) where: Base-Base interactions energy: -302.902 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.481 local terms energy: -174.457608 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -546.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169290 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -169.664 Base-Backbone interact. energy: 3.024 local terms energy: -179.711143 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -44.563 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -371.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679801 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -107.101 Base-Backbone interact. energy: -1.342 local terms energy: -172.963799 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -191.387597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.387597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.387597 (E_RNA) where: Base-Base interactions energy: -57.003 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.169 local terms energy: -134.215780 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: 2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -178.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.685902 (E_RNA) where: Base-Base interactions energy: -76.649 where: short stacking energy: -44.037 Base-Backbone interact. energy: 2.346 local terms energy: -104.382412 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: 4.793 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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -699.723672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.723672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.723672 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -220.356 Base-Backbone interact. energy: -2.961 local terms energy: -220.246513 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -67.912 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: 485 Temperature: 0.950000 Total energy: -656.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.845290 (E_RNA) where: Base-Base interactions energy: -457.980 where: short stacking energy: -197.062 Base-Backbone interact. energy: -1.166 local terms energy: -197.698591 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -655.246612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.246612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.246612 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.802 local terms energy: -211.988403 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -642.743453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.743453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.743453 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -187.876 Base-Backbone interact. energy: -1.376 local terms energy: -210.211736 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -569.606474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606474 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.868 local terms energy: -184.865334 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -549.546665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546665 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -154.007 Base-Backbone interact. energy: 1.599 local terms energy: -190.882481 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -36.346 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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -459.795485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795485 (E_RNA) where: Base-Base interactions energy: -297.895 where: short stacking energy: -136.299 Base-Backbone interact. energy: -1.410 local terms energy: -160.490086 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -378.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.844517 (E_RNA) where: Base-Base interactions energy: -212.845 where: short stacking energy: -119.463 Base-Backbone interact. energy: 1.019 local terms energy: -167.018544 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -204.322265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322265 (E_RNA) where: Base-Base interactions energy: -81.298 where: short stacking energy: -60.403 Base-Backbone interact. energy: 0.726 local terms energy: -123.750709 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -226.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.322825 (E_RNA) where: Base-Base interactions energy: -109.113 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.953 local terms energy: -116.257044 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -701.279364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.279364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.279364 (E_RNA) where: Base-Base interactions energy: -469.179 where: short stacking energy: -215.203 Base-Backbone interact. energy: -1.309 local terms energy: -230.791985 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -681.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.364810 (E_RNA) where: Base-Base interactions energy: -471.915 where: short stacking energy: -205.217 Base-Backbone interact. energy: 0.620 local terms energy: -210.070212 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -664.472585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.472585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.472585 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.410 local terms energy: -225.894758 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -56.934 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -646.844099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.844099 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -203.940 Base-Backbone interact. energy: 1.148 local terms energy: -206.596803 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -585.245363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245363 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -179.339 Base-Backbone interact. energy: -1.824 local terms energy: -186.544876 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -561.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114806 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.589 local terms energy: -186.998661 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -461.839409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.839409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.839409 (E_RNA) where: Base-Base interactions energy: -304.609 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.466 local terms energy: -156.764197 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -355.953684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.953684 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -100.112 Base-Backbone interact. energy: 0.383 local terms energy: -143.232827 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -17.645 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -245.831857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.831857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831857 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.599 local terms energy: -121.958791 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -184.054548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.054548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.054548 (E_RNA) where: Base-Base interactions energy: -74.516 where: short stacking energy: -42.249 Base-Backbone interact. energy: -0.855 local terms energy: -108.683482 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: 9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -701.478434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.478434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.478434 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -221.788 Base-Backbone interact. energy: -0.433 local terms energy: -231.820589 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -72.423 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: 487 Temperature: 0.950000 Total energy: -673.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.542869 (E_RNA) where: Base-Base interactions energy: -479.397 where: short stacking energy: -196.003 Base-Backbone interact. energy: 1.199 local terms energy: -195.344806 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -661.606795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.606795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.606795 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -199.013 Base-Backbone interact. energy: -1.353 local terms energy: -210.906557 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -631.685269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.685269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.685269 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -182.814 Base-Backbone interact. energy: -2.445 local terms energy: -204.667718 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -583.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862953 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -176.810 Base-Backbone interact. energy: -1.066 local terms energy: -180.883523 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -540.045647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045647 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -163.500 Base-Backbone interact. energy: 1.491 local terms energy: -158.713613 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -491.048509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.048509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.048509 (E_RNA) where: Base-Base interactions energy: -331.936 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.482 local terms energy: -158.630329 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -367.689598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689598 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -110.486 Base-Backbone interact. energy: 0.737 local terms energy: -136.495297 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -19.170 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -198.892648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.892648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.892648 (E_RNA) where: Base-Base interactions energy: -81.002 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.695 local terms energy: -117.196573 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -192.914005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.914005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.914005 (E_RNA) where: Base-Base interactions energy: -75.347 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.914 local terms energy: -115.652541 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.799 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: 488 Temperature: 0.900000 Total energy: -705.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.654444 (E_RNA) where: Base-Base interactions energy: -498.393 where: short stacking energy: -218.711 Base-Backbone interact. energy: 0.055 local terms energy: -207.316731 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -57.179 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -693.048513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.048513 (E_RNA) where: Base-Base interactions energy: -466.236 where: short stacking energy: -212.309 Base-Backbone interact. energy: -0.052 local terms energy: -226.760570 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -28.632 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -661.364584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364584 (E_RNA) where: Base-Base interactions energy: -461.013 where: short stacking energy: -191.339 Base-Backbone interact. energy: 0.203 local terms energy: -200.554377 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -51.954 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -647.472843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.472843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.472843 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -191.021 Base-Backbone interact. energy: -0.867 local terms energy: -199.302406 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -583.458476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458476 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -185.472 Base-Backbone interact. energy: 0.705 local terms energy: -182.263198 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -562.204104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204104 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.058 local terms energy: -187.528087 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -45.820 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -488.619283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.619283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.619283 (E_RNA) where: Base-Base interactions energy: -330.170 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.300 local terms energy: -158.149256 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.975 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -395.333130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.333130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.333130 (E_RNA) where: Base-Base interactions energy: -226.940 where: short stacking energy: -118.833 Base-Backbone interact. energy: 0.689 local terms energy: -169.082649 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -27.192 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -204.422667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.422667 (E_RNA) where: Base-Base interactions energy: -85.925 where: short stacking energy: -74.471 Base-Backbone interact. energy: 0.459 local terms energy: -118.956784 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -1.727 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -237.349244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.349244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.349244 (E_RNA) where: Base-Base interactions energy: -106.347 where: short stacking energy: -68.795 Base-Backbone interact. energy: 3.008 local terms energy: -134.010513 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -704.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.493168 (E_RNA) where: Base-Base interactions energy: -491.090 where: short stacking energy: -219.543 Base-Backbone interact. energy: -1.465 local terms energy: -211.938907 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -685.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.091605 (E_RNA) where: Base-Base interactions energy: -465.924 where: short stacking energy: -217.713 Base-Backbone interact. energy: -0.795 local terms energy: -218.371889 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -662.954936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.954936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954936 (E_RNA) where: Base-Base interactions energy: -455.513 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.880 local terms energy: -206.562379 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -647.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802058 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -197.368 Base-Backbone interact. energy: -0.800 local terms energy: -200.406953 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -23.170 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -592.900472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900472 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -182.539 Base-Backbone interact. energy: 2.173 local terms energy: -190.684987 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -554.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167176 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.459 local terms energy: -193.622401 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.116 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: 489 Temperature: 1.200000 Total energy: -497.218475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218475 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -160.583 Base-Backbone interact. energy: -1.332 local terms energy: -162.048358 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.973 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -407.206832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.206832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.206832 (E_RNA) where: Base-Base interactions energy: -232.004 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.874 local terms energy: -174.328655 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -193.781009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.781009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.781009 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -58.470 Base-Backbone interact. energy: -1.973 local terms energy: -118.985189 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -229.985768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.985768 (E_RNA) where: Base-Base interactions energy: -126.317 where: short stacking energy: -62.047 Base-Backbone interact. energy: 0.059 local terms energy: -103.727599 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: 6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -721.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.621308 (E_RNA) where: Base-Base interactions energy: -516.518 where: short stacking energy: -212.811 Base-Backbone interact. energy: -0.937 local terms energy: -204.166559 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -706.443319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.443319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.443319 (E_RNA) where: Base-Base interactions energy: -476.234 where: short stacking energy: -238.978 Base-Backbone interact. energy: -0.260 local terms energy: -229.949908 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -667.891041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.891041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.891041 (E_RNA) where: Base-Base interactions energy: -455.666 where: short stacking energy: -200.784 Base-Backbone interact. energy: -1.047 local terms energy: -211.177792 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -627.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.472322 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.573 local terms energy: -202.490784 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -45.529 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -593.104141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104141 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -184.074 Base-Backbone interact. energy: -1.157 local terms energy: -181.877672 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -52.563 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -547.651099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651099 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.223 local terms energy: -175.772781 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -495.608746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.608746 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.009 local terms energy: -149.645163 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -377.020202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.020202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.020202 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -117.151 Base-Backbone interact. energy: -1.281 local terms energy: -141.373091 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -23.176 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: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -201.729691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.729691 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -69.380 Base-Backbone interact. energy: 1.192 local terms energy: -129.468959 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -179.291369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.291369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.291369 (E_RNA) where: Base-Base interactions energy: -68.973 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.333 local terms energy: -109.985602 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -701.191165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.191165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.191165 (E_RNA) where: Base-Base interactions energy: -487.882 where: short stacking energy: -202.572 Base-Backbone interact. energy: -0.807 local terms energy: -212.502149 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -690.349344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.349344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.349344 (E_RNA) where: Base-Base interactions energy: -457.001 where: short stacking energy: -213.119 Base-Backbone interact. energy: -0.590 local terms energy: -232.758320 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -67.398 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -644.094597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.094597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.094597 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -178.027 Base-Backbone interact. energy: 3.345 local terms energy: -203.908548 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -645.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.103439 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -192.426 Base-Backbone interact. energy: 0.764 local terms energy: -205.757413 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -597.079057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079057 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -176.348 Base-Backbone interact. energy: -1.248 local terms energy: -198.888764 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -550.569232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.569232 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.495 local terms energy: -178.076162 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -457.219712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.219712 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -134.667 Base-Backbone interact. energy: -1.025 local terms energy: -165.408113 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -389.704427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.704427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704427 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.786 local terms energy: -162.753708 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -27.361 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -194.218350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218350 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -57.054 Base-Backbone interact. energy: 0.320 local terms energy: -128.115755 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -180.698084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.698084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.698084 (E_RNA) where: Base-Base interactions energy: -65.064 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.822 local terms energy: -114.811914 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -714.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.344088 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -200.409 Base-Backbone interact. energy: 0.260 local terms energy: -220.306290 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -694.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.436689 (E_RNA) where: Base-Base interactions energy: -462.511 where: short stacking energy: -224.229 Base-Backbone interact. energy: 0.421 local terms energy: -232.346904 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -649.691126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.691126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.691126 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -198.364 Base-Backbone interact. energy: -0.575 local terms energy: -215.437563 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -656.517777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.517777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517777 (E_RNA) where: Base-Base interactions energy: -450.610 where: short stacking energy: -184.275 Base-Backbone interact. energy: -1.468 local terms energy: -204.439023 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -581.700786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700786 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -175.058 Base-Backbone interact. energy: 0.454 local terms energy: -183.016505 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -565.500718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500718 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.497 local terms energy: -186.913208 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -23.441 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -404.441341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.441341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.441341 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -132.546 Base-Backbone interact. energy: -1.555 local terms energy: -155.551573 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -20.554 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: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -486.893183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893183 (E_RNA) where: Base-Base interactions energy: -323.028 where: short stacking energy: -146.102 Base-Backbone interact. energy: 0.831 local terms energy: -164.696692 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -227.805222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.805222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.805222 (E_RNA) where: Base-Base interactions energy: -94.588 where: short stacking energy: -77.511 Base-Backbone interact. energy: -1.370 local terms energy: -131.847843 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -195.308593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.308593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.308593 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -42.518 Base-Backbone interact. energy: -1.730 local terms energy: -120.858342 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -718.547569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.547569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.547569 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -217.961 Base-Backbone interact. energy: -1.490 local terms energy: -215.360321 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -61.544 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: 493 Temperature: 0.950000 Total energy: -674.719802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.719802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.719802 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.364 local terms energy: -225.314593 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -67.326 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: 493 Temperature: 1.000000 Total energy: -658.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.973511 (E_RNA) where: Base-Base interactions energy: -450.475 where: short stacking energy: -207.192 Base-Backbone interact. energy: -0.041 local terms energy: -208.457913 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.430 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -647.841534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.841534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.841534 (E_RNA) where: Base-Base interactions energy: -446.308 where: short stacking energy: -206.385 Base-Backbone interact. energy: -0.267 local terms energy: -201.266183 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -594.532920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532920 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -187.042 Base-Backbone interact. energy: -1.878 local terms energy: -183.011761 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -550.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717385 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.107 local terms energy: -174.706085 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.693 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -421.969896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.969896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.969896 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.449 local terms energy: -169.256163 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -468.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948528 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.715 local terms energy: -156.500089 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -193.694989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694989 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -62.410 Base-Backbone interact. energy: -1.113 local terms energy: -115.520091 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -2.827 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -201.531073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.531073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.531073 (E_RNA) where: Base-Base interactions energy: -73.037 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.840 local terms energy: -127.654635 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -707.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.041765 (E_RNA) where: Base-Base interactions energy: -495.922 where: short stacking energy: -205.475 Base-Backbone interact. energy: -1.627 local terms energy: -209.492428 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -676.318083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.318083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.318083 (E_RNA) where: Base-Base interactions energy: -450.484 where: short stacking energy: -204.825 Base-Backbone interact. energy: -0.283 local terms energy: -225.551110 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -31.004 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -648.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.463784 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -196.653 Base-Backbone interact. energy: 1.101 local terms energy: -194.266908 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -641.933034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.933034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.933034 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -192.815 Base-Backbone interact. energy: -1.047 local terms energy: -196.141030 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -57.144 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965307 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.662 local terms energy: -176.989478 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -46.729 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -554.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695427 (E_RNA) where: Base-Base interactions energy: -350.366 where: short stacking energy: -154.962 Base-Backbone interact. energy: 1.776 local terms energy: -206.104976 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -515.856020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856020 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -148.925 Base-Backbone interact. energy: -1.838 local terms energy: -179.344161 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -41.038 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -382.773720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.773720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773720 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -106.871 Base-Backbone interact. energy: -1.353 local terms energy: -163.483241 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -183.266705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.266705 (E_RNA) where: Base-Base interactions energy: -61.263 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.814 local terms energy: -121.189353 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: 4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -184.513644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.513644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.513644 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -54.216 Base-Backbone interact. energy: 3.011 local terms energy: -118.955178 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: 9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -689.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.661348 (E_RNA) where: Base-Base interactions energy: -480.945 where: short stacking energy: -191.881 Base-Backbone interact. energy: -0.222 local terms energy: -208.493852 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -671.291636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.291636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.291636 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -205.804 Base-Backbone interact. energy: -2.084 local terms energy: -224.268480 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -66.414 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -644.366060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366060 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -181.661 Base-Backbone interact. energy: -0.466 local terms energy: -216.521769 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -630.646908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.646908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646908 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -179.486 Base-Backbone interact. energy: 0.428 local terms energy: -197.986038 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.693 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: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -610.692643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692643 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -193.675 Base-Backbone interact. energy: 1.645 local terms energy: -185.882842 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -527.100535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100535 (E_RNA) where: Base-Base interactions energy: -352.817 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.922 local terms energy: -173.362136 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -524.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259035 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -162.439 Base-Backbone interact. energy: -1.053 local terms energy: -161.885444 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -373.267680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.267680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267680 (E_RNA) where: Base-Base interactions energy: -225.122 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.921 local terms energy: -147.224448 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -216.823803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.823803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.823803 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.711 local terms energy: -132.676081 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -199.967621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.967621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.967621 (E_RNA) where: Base-Base interactions energy: -71.278 where: short stacking energy: -59.945 Base-Backbone interact. energy: 0.358 local terms energy: -129.047703 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -696.105721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.105721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.105721 (E_RNA) where: Base-Base interactions energy: -461.443 where: short stacking energy: -200.680 Base-Backbone interact. energy: -2.062 local terms energy: -232.600726 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -32.180 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -660.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.684939 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -181.491 Base-Backbone interact. energy: -1.363 local terms energy: -204.699924 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -44.161 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -629.655643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.655643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.655643 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -184.844 Base-Backbone interact. energy: -0.403 local terms energy: -184.132774 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -640.237270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.237270 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -181.291 Base-Backbone interact. energy: -0.315 local terms energy: -202.128791 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -592.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553919 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -183.367 Base-Backbone interact. energy: 0.142 local terms energy: -198.474444 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -44.045 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: 496 Temperature: 1.150000 Total energy: -519.829024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.829024 (E_RNA) where: Base-Base interactions energy: -347.508 where: short stacking energy: -164.238 Base-Backbone interact. energy: -1.124 local terms energy: -171.196978 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -523.602914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602914 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.752 local terms energy: -179.210865 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -24.147 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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -368.477947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.477947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.477947 (E_RNA) where: Base-Base interactions energy: -221.149 where: short stacking energy: -127.247 Base-Backbone interact. energy: 2.288 local terms energy: -149.616785 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -22.073 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: 496 Temperature: 1.300000 Total energy: -213.622410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.622410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.622410 (E_RNA) where: Base-Base interactions energy: -84.664 where: short stacking energy: -84.603 Base-Backbone interact. energy: -1.743 local terms energy: -127.215507 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -173.842294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.842294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.842294 (E_RNA) where: Base-Base interactions energy: -58.949 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.766 local terms energy: -114.126494 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: 7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -691.752971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.752971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.752971 (E_RNA) where: Base-Base interactions energy: -462.519 where: short stacking energy: -217.110 Base-Backbone interact. energy: -0.121 local terms energy: -229.113307 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -675.807022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.807022 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -199.243 Base-Backbone interact. energy: -0.391 local terms energy: -212.982099 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -675.675025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.675025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.675025 (E_RNA) where: Base-Base interactions energy: -459.663 where: short stacking energy: -195.785 Base-Backbone interact. energy: -0.238 local terms energy: -215.773543 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -34.944 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -631.764493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.764493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.764493 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -177.679 Base-Backbone interact. energy: 2.036 local terms energy: -199.396902 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -603.348287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348287 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.035 local terms energy: -194.310368 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -518.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300733 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -135.290 Base-Backbone interact. energy: 0.157 local terms energy: -178.483565 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -538.526770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526770 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -148.752 Base-Backbone interact. energy: 0.401 local terms energy: -177.000876 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -382.154617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154617 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.428 local terms energy: -152.991392 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -204.727251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.727251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.727251 (E_RNA) where: Base-Base interactions energy: -79.353 where: short stacking energy: -58.993 Base-Backbone interact. energy: 1.074 local terms energy: -126.448073 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -181.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.161951 (E_RNA) where: Base-Base interactions energy: -63.733 where: short stacking energy: -58.285 Base-Backbone interact. energy: 0.827 local terms energy: -118.255164 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -708.835362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.835362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.835362 (E_RNA) where: Base-Base interactions energy: -479.374 where: short stacking energy: -218.989 Base-Backbone interact. energy: -0.765 local terms energy: -228.695893 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -677.772385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.772385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.772385 (E_RNA) where: Base-Base interactions energy: -472.120 where: short stacking energy: -218.368 Base-Backbone interact. energy: 0.411 local terms energy: -206.063556 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -55.915 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -670.136427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.136427 (E_RNA) where: Base-Base interactions energy: -458.397 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.542 local terms energy: -211.197677 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -55.207 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -658.004960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.004960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.004960 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -193.009 Base-Backbone interact. energy: -0.540 local terms energy: -209.166692 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -602.920392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920392 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -182.471 Base-Backbone interact. energy: 1.712 local terms energy: -196.746506 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -522.126006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.126006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126006 (E_RNA) where: Base-Base interactions energy: -336.046 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.625 local terms energy: -185.454617 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -534.165207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165207 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -152.106 Base-Backbone interact. energy: 3.370 local terms energy: -162.894687 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -388.239395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239395 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.316 local terms energy: -156.831093 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -222.448140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.448140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.448140 (E_RNA) where: Base-Base interactions energy: -91.474 where: short stacking energy: -86.050 Base-Backbone interact. energy: 0.118 local terms energy: -131.091696 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -179.596842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.596842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596842 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -45.153 Base-Backbone interact. energy: 0.622 local terms energy: -113.533716 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.432 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: 499 Temperature: 0.900000 Total energy: -708.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.339593 (E_RNA) where: Base-Base interactions energy: -472.395 where: short stacking energy: -227.310 Base-Backbone interact. energy: -1.153 local terms energy: -234.791552 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -30.173 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -669.472152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.472152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.472152 (E_RNA) where: Base-Base interactions energy: -459.623 where: short stacking energy: -178.329 Base-Backbone interact. energy: -0.198 local terms energy: -209.651353 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -54.158 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -651.265382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.265382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.265382 (E_RNA) where: Base-Base interactions energy: -450.733 where: short stacking energy: -206.048 Base-Backbone interact. energy: -1.511 local terms energy: -199.020525 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -669.467045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.467045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.467045 (E_RNA) where: Base-Base interactions energy: -458.953 where: short stacking energy: -195.910 Base-Backbone interact. energy: -1.597 local terms energy: -208.917288 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.027 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -613.806468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806468 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -188.261 Base-Backbone interact. energy: -0.637 local terms energy: -188.974469 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -526.651388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651388 (E_RNA) where: Base-Base interactions energy: -354.104 where: short stacking energy: -163.227 Base-Backbone interact. energy: -1.571 local terms energy: -170.976548 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -44.249 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -498.080488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.080488 (E_RNA) where: Base-Base interactions energy: -335.504 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.513 local terms energy: -162.063478 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -390.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013048 (E_RNA) where: Base-Base interactions energy: -225.016 where: short stacking energy: -120.098 Base-Backbone interact. energy: 0.378 local terms energy: -165.374714 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -23.405 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -205.296898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.296898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.296898 (E_RNA) where: Base-Base interactions energy: -79.469 where: short stacking energy: -56.600 Base-Backbone interact. energy: -3.412 local terms energy: -122.415966 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -190.876501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.876501 (E_RNA) where: Base-Base interactions energy: -77.195 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.753 local terms energy: -112.928671 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: 12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -701.917940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.917940 (E_RNA) where: Base-Base interactions energy: -466.069 where: short stacking energy: -205.468 Base-Backbone interact. energy: -1.048 local terms energy: -234.801127 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -690.299727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.299727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.299727 (E_RNA) where: Base-Base interactions energy: -465.067 where: short stacking energy: -207.490 Base-Backbone interact. energy: -0.625 local terms energy: -224.608233 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -38.122 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: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -690.694989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.694989 (E_RNA) where: Base-Base interactions energy: -490.262 where: short stacking energy: -218.809 Base-Backbone interact. energy: -0.982 local terms energy: -199.450998 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -644.937684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.937684 (E_RNA) where: Base-Base interactions energy: -456.438 where: short stacking energy: -192.229 Base-Backbone interact. energy: 0.082 local terms energy: -188.582064 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -53.715 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -610.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264815 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.759 local terms energy: -182.650041 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -45.031 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: 500 Temperature: 1.150000 Total energy: -531.053421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.053421 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.285 local terms energy: -173.866925 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -502.599313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599313 (E_RNA) where: Base-Base interactions energy: -335.845 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.826 local terms energy: -165.928268 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -379.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172501 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.862 local terms energy: -138.198383 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -18.387 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -201.113232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.113232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113232 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -55.756 Base-Backbone interact. energy: 0.148 local terms energy: -104.741904 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -190.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.094456 (E_RNA) where: Base-Base interactions energy: -80.193 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.976 local terms energy: -108.924868 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -690.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.884196 (E_RNA) where: Base-Base interactions energy: -460.153 where: short stacking energy: -210.612 Base-Backbone interact. energy: -0.922 local terms energy: -229.809862 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -31.002 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -667.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.211012 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -211.114 Base-Backbone interact. energy: -1.896 local terms energy: -210.699968 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -60.485 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: 501 Temperature: 1.000000 Total energy: -658.144110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.144110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.144110 (E_RNA) where: Base-Base interactions energy: -460.067 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.066 local terms energy: -198.011640 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -638.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.574518 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -179.853 Base-Backbone interact. energy: -1.732 local terms energy: -206.282720 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -624.997269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.997269 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -173.557 Base-Backbone interact. energy: -1.488 local terms energy: -196.366319 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -513.302437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302437 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.483 local terms energy: -182.624778 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -477.615581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615581 (E_RNA) where: Base-Base interactions energy: -303.155 where: short stacking energy: -124.417 Base-Backbone interact. energy: 0.035 local terms energy: -174.496082 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -374.364233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364233 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -106.333 Base-Backbone interact. energy: -1.904 local terms energy: -151.411300 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -214.907580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.907580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.907580 (E_RNA) where: Base-Base interactions energy: -78.938 where: short stacking energy: -65.689 Base-Backbone interact. energy: 2.087 local terms energy: -138.056475 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -186.053928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.053928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.053928 (E_RNA) where: Base-Base interactions energy: -75.463 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.880 local terms energy: -109.710447 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: 4.859 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 28627629 moves confirmed later: 30609814 all moves confirmed: 59237443 percent of confirmed moves: 7.404680 current total energy: -620.770500 recalc. total energy: -620.770500 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 48491578 moves confirmed later: 56899284 all moves confirmed: 105390862 percent of confirmed moves: 13.173858 current total energy: -604.009151 recalc. total energy: -604.009151 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 56295813 moves confirmed later: 67231713 all moves confirmed: 123527526 percent of confirmed moves: 15.440941 current total energy: -598.350951 recalc. total energy: -598.350951 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 35618995 moves confirmed later: 40205380 all moves confirmed: 75824375 percent of confirmed moves: 9.478047 current total energy: -573.746011 recalc. total energy: -573.746011 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33993685 moves confirmed later: 38139030 all moves confirmed: 72132715 percent of confirmed moves: 9.016589 current total energy: -548.217253 recalc. total energy: -548.217253 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38401500 moves confirmed later: 43819585 all moves confirmed: 82221085 percent of confirmed moves: 10.277636 current total energy: -436.192989 recalc. total energy: -436.192989 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 42516305 moves confirmed later: 49316906 all moves confirmed: 91833211 percent of confirmed moves: 11.479151 current total energy: -414.622378 recalc. total energy: -414.622378 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42720838 moves confirmed later: 49492975 all moves confirmed: 92213813 percent of confirmed moves: 11.526727 current total energy: -276.551567 recalc. total energy: -276.551567 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 69858742 moves confirmed later: 84989017 all moves confirmed: 154847759 percent of confirmed moves: 19.355970 current total energy: -126.491771 recalc. total energy: -126.491771 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66868277 moves confirmed later: 81141116 all moves confirmed: 148009393 percent of confirmed moves: 18.501174 current total energy: -95.921602 recalc. total energy: -95.921602 out arg RESULTS//1/RydC-082d9c03_01 Time of doing 8000000 iterations: 6013.103 seconds