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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_1-HuR-c063a45d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_1-HuR-c063a45d/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -406.648045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.648045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.648045 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -184.458 Base-Backbone interact. energy: -0.161 local terms energy: -222.238022 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -41.385 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.316823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.316823 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -148.022 Base-Backbone interact. energy: 0.954 local terms energy: -207.248663 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -370.424941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424941 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.384 local terms energy: -191.973163 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -315.536162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.536162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536162 (E_RNA) where: Base-Base interactions energy: -137.246 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.551 local terms energy: -177.739472 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -294.615397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.615397 (E_RNA) where: Base-Base interactions energy: -129.092 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.872 local terms energy: -164.651758 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -297.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050831 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -95.150 Base-Backbone interact. energy: -1.674 local terms energy: -158.292124 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -9.373 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: 2 Temperature: 1.200000 Total energy: -292.278505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.278505 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.000 local terms energy: -271.994506 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -292.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315497 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -292.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315260 (E_RNA) where: Base-Base interactions energy: -20.283 where: short stacking energy: -20.283 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -292.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315037 (E_RNA) where: Base-Base interactions energy: -20.283 where: short stacking energy: -20.283 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -400.066447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.066447 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -164.814 Base-Backbone interact. energy: 0.544 local terms energy: -201.384882 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -429.064508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.064508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.064508 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.309 local terms energy: -194.065103 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -365.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.131569 (E_RNA) where: Base-Base interactions energy: -163.349 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.485 local terms energy: -201.297457 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -378.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310557 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.744 local terms energy: -190.216886 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709593 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.572 local terms energy: -163.715728 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -313.026469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.026469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.026469 (E_RNA) where: Base-Base interactions energy: -137.306 where: short stacking energy: -111.297 Base-Backbone interact. energy: 0.504 local terms energy: -176.223861 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -15.081 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -252.477558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.477558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.477558 (E_RNA) where: Base-Base interactions energy: -91.381 where: short stacking energy: -89.106 Base-Backbone interact. energy: -1.221 local terms energy: -159.875227 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -254.968763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.968763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.968763 (E_RNA) where: Base-Base interactions energy: -104.997 where: short stacking energy: -78.293 Base-Backbone interact. energy: 0.477 local terms energy: -150.448750 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -230.172952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172952 (E_RNA) where: Base-Base interactions energy: -116.569 where: short stacking energy: -67.572 Base-Backbone interact. energy: 0.202 local terms energy: -113.805774 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -206.889493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.889493 (E_RNA) where: Base-Base interactions energy: -88.154 where: short stacking energy: -84.026 Base-Backbone interact. energy: 1.211 local terms energy: -119.946836 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -474.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.116746 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.275 local terms energy: -206.253004 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -417.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.891356 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -174.771 Base-Backbone interact. energy: -1.209 local terms energy: -198.741545 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -35.792 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -534.555464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555464 (E_RNA) where: Base-Base interactions energy: -338.430 where: short stacking energy: -175.013 Base-Backbone interact. energy: 0.221 local terms energy: -196.346985 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -45.346 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -329.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661973 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.519 local terms energy: -178.167466 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -323.091645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091645 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -126.956 Base-Backbone interact. energy: 1.475 local terms energy: -168.129325 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -281.660301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.660301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660301 (E_RNA) where: Base-Base interactions energy: -124.249 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.604 local terms energy: -156.806828 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -25.492 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -277.753347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753347 (E_RNA) where: Base-Base interactions energy: -119.406 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.742 local terms energy: -157.605805 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -239.056955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.056955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.056955 (E_RNA) where: Base-Base interactions energy: -108.708 where: short stacking energy: -54.592 Base-Backbone interact. energy: -1.916 local terms energy: -128.432706 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: 17.973 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -220.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634671 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.487 local terms energy: -143.204209 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -230.106372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106372 (E_RNA) where: Base-Base interactions energy: -108.103 where: short stacking energy: -71.744 Base-Backbone interact. energy: -2.235 local terms energy: -119.768662 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: 3.099 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -480.804926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.804926 (E_RNA) where: Base-Base interactions energy: -279.209 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.433 local terms energy: -201.162710 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -559.245570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245570 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -179.091 Base-Backbone interact. energy: -0.107 local terms energy: -204.673757 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -41.022 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.724548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724548 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -150.858 Base-Backbone interact. energy: -1.631 local terms energy: -184.802112 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -376.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.173566 (E_RNA) where: Base-Base interactions energy: -175.744 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.559 local terms energy: -199.871087 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -358.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.893692 (E_RNA) where: Base-Base interactions energy: -193.956 where: short stacking energy: -134.043 Base-Backbone interact. energy: -1.106 local terms energy: -163.831936 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -28.708 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -378.552381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.552381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552381 (E_RNA) where: Base-Base interactions energy: -220.173 where: short stacking energy: -138.072 Base-Backbone interact. energy: 0.427 local terms energy: -158.806263 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -17.283 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -277.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.561434 (E_RNA) where: Base-Base interactions energy: -130.045 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.761 local terms energy: -146.754600 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -260.045990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.045990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.045990 (E_RNA) where: Base-Base interactions energy: -106.419 where: short stacking energy: -75.426 Base-Backbone interact. energy: 0.574 local terms energy: -154.201469 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -267.737910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737910 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.880 local terms energy: -142.036228 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -1.017 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -234.484331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484331 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -84.353 Base-Backbone interact. energy: 1.857 local terms energy: -117.955608 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -601.406127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406127 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -188.727 Base-Backbone interact. energy: -2.984 local terms energy: -211.874875 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -40.555 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -496.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179971 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -172.841 Base-Backbone interact. energy: -2.226 local terms energy: -205.538244 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -365.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.637089 (E_RNA) where: Base-Base interactions energy: -187.059 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.034 local terms energy: -178.544061 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -373.224651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.224651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.224651 (E_RNA) where: Base-Base interactions energy: -188.505 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.380 local terms energy: -184.340255 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -38.263 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: 6 Temperature: 1.100000 Total energy: -343.869201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869201 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -118.908 Base-Backbone interact. energy: 2.265 local terms energy: -166.918146 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -14.426 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -299.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.811946 (E_RNA) where: Base-Base interactions energy: -130.708 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.040 local terms energy: -169.063768 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -283.351672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.351672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.351672 (E_RNA) where: Base-Base interactions energy: -129.060 where: short stacking energy: -88.691 Base-Backbone interact. energy: 0.193 local terms energy: -154.484389 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -10.211 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -291.495790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.495790 (E_RNA) where: Base-Base interactions energy: -131.194 where: short stacking energy: -79.700 Base-Backbone interact. energy: -1.605 local terms energy: -158.697380 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -339.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757214 (E_RNA) where: Base-Base interactions energy: -183.833 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.605 local terms energy: -155.318977 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -246.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297308 (E_RNA) where: Base-Base interactions energy: -102.940 where: short stacking energy: -63.546 Base-Backbone interact. energy: -1.819 local terms energy: -141.538570 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -21.462 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -606.532113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532113 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -190.693 Base-Backbone interact. energy: -1.363 local terms energy: -224.341860 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -515.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119087 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -161.751 Base-Backbone interact. energy: -1.837 local terms energy: -208.606138 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -470.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.507883 (E_RNA) where: Base-Base interactions energy: -283.105 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.730 local terms energy: -186.672888 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -432.164466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.164466 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -116.096 Base-Backbone interact. energy: -2.501 local terms energy: -188.199595 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -29.664 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -326.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.585401 (E_RNA) where: Base-Base interactions energy: -173.943 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.226 local terms energy: -152.415908 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -25.064 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -314.222664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.222664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222664 (E_RNA) where: Base-Base interactions energy: -143.345 where: short stacking energy: -102.775 Base-Backbone interact. energy: -0.510 local terms energy: -170.367795 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -20.454 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -315.569028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.569028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.569028 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -114.211 Base-Backbone interact. energy: 0.488 local terms energy: -154.852933 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -17.638 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -344.572921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.572921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572921 (E_RNA) where: Base-Base interactions energy: -200.922 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.837 local terms energy: -142.813586 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -271.087232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.087232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.087232 (E_RNA) where: Base-Base interactions energy: -139.035 where: short stacking energy: -84.073 Base-Backbone interact. energy: -0.643 local terms energy: -131.409140 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -209.980355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.980355 (E_RNA) where: Base-Base interactions energy: -109.423 where: short stacking energy: -84.545 Base-Backbone interact. energy: 0.288 local terms energy: -100.845062 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -612.966663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966663 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -205.767 Base-Backbone interact. energy: -1.262 local terms energy: -229.662399 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -528.109790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109790 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -172.246 Base-Backbone interact. energy: 0.407 local terms energy: -208.290966 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -487.949390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.949390 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -132.014 Base-Backbone interact. energy: 0.312 local terms energy: -199.994350 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -427.435778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.435778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.435778 (E_RNA) where: Base-Base interactions energy: -245.854 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.915 local terms energy: -180.666720 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -333.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640267 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -106.196 Base-Backbone interact. energy: -1.249 local terms energy: -189.410820 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -26.959 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: 8 Temperature: 1.150000 Total energy: -362.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204550 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.392 local terms energy: -167.038562 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -28.275 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -311.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.838951 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -98.633 Base-Backbone interact. energy: 0.262 local terms energy: -157.881251 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -339.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471950 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -104.876 Base-Backbone interact. energy: -2.044 local terms energy: -154.514911 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -24.628 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -281.594940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.594940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594940 (E_RNA) where: Base-Base interactions energy: -136.225 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.956 local terms energy: -144.414471 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -247.825687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.825687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.825687 (E_RNA) where: Base-Base interactions energy: -117.798 where: short stacking energy: -76.285 Base-Backbone interact. energy: 0.722 local terms energy: -130.750323 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -592.811463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811463 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -186.913 Base-Backbone interact. energy: -1.766 local terms energy: -224.932757 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -37.671 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -540.026697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.026697 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -178.961 Base-Backbone interact. energy: 0.189 local terms energy: -207.167332 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -516.661628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.661628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.661628 (E_RNA) where: Base-Base interactions energy: -316.285 where: short stacking energy: -167.788 Base-Backbone interact. energy: -2.012 local terms energy: -198.365313 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -393.664464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.664464 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -147.575 Base-Backbone interact. energy: -1.114 local terms energy: -183.877651 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -331.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234434 (E_RNA) where: Base-Base interactions energy: -154.381 where: short stacking energy: -77.309 Base-Backbone interact. energy: -2.133 local terms energy: -174.720135 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -6.253 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -310.678915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.678915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.678915 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -121.247 Base-Backbone interact. energy: -1.030 local terms energy: -155.136341 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.458258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.458258 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -120.302 Base-Backbone interact. energy: -1.363 local terms energy: -167.881210 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -325.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492094 (E_RNA) where: Base-Base interactions energy: -167.202 where: short stacking energy: -94.329 Base-Backbone interact. energy: 0.038 local terms energy: -158.327710 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -256.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.634223 (E_RNA) where: Base-Base interactions energy: -134.776 where: short stacking energy: -83.306 Base-Backbone interact. energy: 6.299 local terms energy: -128.157220 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -205.887996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887996 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -66.089 Base-Backbone interact. energy: 2.856 local terms energy: -118.398948 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 5.713 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: 10 Temperature: 0.900000 Total energy: -582.948038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948038 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -193.747 Base-Backbone interact. energy: -2.129 local terms energy: -211.168998 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -607.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328291 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -198.591 Base-Backbone interact. energy: -3.202 local terms energy: -216.032660 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -517.485636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485636 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -180.002 Base-Backbone interact. energy: 0.586 local terms energy: -197.328216 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -47.892 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -385.709283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709283 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.318 local terms energy: -172.802517 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -349.616699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616699 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.361 local terms energy: -167.404048 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -328.120573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.120573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.120573 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -83.744 Base-Backbone interact. energy: -1.008 local terms energy: -155.541884 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -392.580474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580474 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -141.597 Base-Backbone interact. energy: 2.393 local terms energy: -141.781577 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -340.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.116701 (E_RNA) where: Base-Base interactions energy: -174.570 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.808 local terms energy: -164.738989 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -18.026 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -273.954489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.954489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.954489 (E_RNA) where: Base-Base interactions energy: -154.890 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.758 local terms energy: -118.306706 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -7.017 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -202.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.773081 (E_RNA) where: Base-Base interactions energy: -79.627 where: short stacking energy: -55.497 Base-Backbone interact. energy: -1.032 local terms energy: -122.114741 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: 7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -587.488505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488505 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -181.643 Base-Backbone interact. energy: -0.912 local terms energy: -225.568868 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -595.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454884 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -188.338 Base-Backbone interact. energy: 0.048 local terms energy: -216.236572 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -540.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839407 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -172.116 Base-Backbone interact. energy: 0.918 local terms energy: -205.860660 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -40.715 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -395.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323793 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -127.694 Base-Backbone interact. energy: -1.298 local terms energy: -177.238256 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -442.689541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.689541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.689541 (E_RNA) where: Base-Base interactions energy: -276.085 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.882 local terms energy: -165.722471 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -428.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380588 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.142 local terms energy: -164.628772 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -27.935 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: 11 Temperature: 1.200000 Total energy: -308.142438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.142438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.142438 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -103.060 Base-Backbone interact. energy: -1.372 local terms energy: -153.639125 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -29.237 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -311.735035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.735035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.735035 (E_RNA) where: Base-Base interactions energy: -158.779 where: short stacking energy: -98.085 Base-Backbone interact. energy: 0.799 local terms energy: -153.754606 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -287.421935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.421935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.421935 (E_RNA) where: Base-Base interactions energy: -149.492 where: short stacking energy: -97.652 Base-Backbone interact. energy: 0.360 local terms energy: -138.290135 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -7.152 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -223.480255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.480255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.480255 (E_RNA) where: Base-Base interactions energy: -102.674 where: short stacking energy: -60.608 Base-Backbone interact. energy: 1.228 local terms energy: -122.033976 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -573.171602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171602 (E_RNA) where: Base-Base interactions energy: -361.630 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.015 local terms energy: -211.525921 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -613.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.595298 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -184.165 Base-Backbone interact. energy: -1.146 local terms energy: -207.432904 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -48.707 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -492.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515776 (E_RNA) where: Base-Base interactions energy: -292.052 where: short stacking energy: -149.049 Base-Backbone interact. energy: 2.223 local terms energy: -202.687189 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -444.251340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.251340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.251340 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.352 local terms energy: -195.749574 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -463.088002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088002 (E_RNA) where: Base-Base interactions energy: -270.182 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.597 local terms energy: -192.308638 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -393.794017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794017 (E_RNA) where: Base-Base interactions energy: -201.527 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.401 local terms energy: -191.866796 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -343.102482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.102482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.102482 (E_RNA) where: Base-Base interactions energy: -186.223 where: short stacking energy: -115.819 Base-Backbone interact. energy: 5.070 local terms energy: -161.949374 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -280.132129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.132129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.132129 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.552 local terms energy: -158.417090 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -294.713106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.713106 (E_RNA) where: Base-Base interactions energy: -159.758 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.771 local terms energy: -134.183327 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -272.339634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.339634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.339634 (E_RNA) where: Base-Base interactions energy: -138.535 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.678 local terms energy: -133.126792 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -594.210637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210637 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.666 local terms energy: -219.962761 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -630.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.075614 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -210.461 Base-Backbone interact. energy: -0.254 local terms energy: -211.401205 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -47.333 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -479.268040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.268040 (E_RNA) where: Base-Base interactions energy: -280.512 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.729 local terms energy: -198.026649 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -540.653908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653908 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.521 local terms energy: -182.270841 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -459.452611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452611 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.806 local terms energy: -190.230644 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -29.269 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -343.381564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.381564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.381564 (E_RNA) where: Base-Base interactions energy: -174.294 where: short stacking energy: -109.928 Base-Backbone interact. energy: -1.139 local terms energy: -167.949034 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -375.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395455 (E_RNA) where: Base-Base interactions energy: -223.118 where: short stacking energy: -105.861 Base-Backbone interact. energy: -2.131 local terms energy: -150.147030 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -304.294985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.294985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.294985 (E_RNA) where: Base-Base interactions energy: -158.052 where: short stacking energy: -95.343 Base-Backbone interact. energy: -1.092 local terms energy: -145.151429 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -215.306944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.306944 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -55.640 Base-Backbone interact. energy: 0.909 local terms energy: -141.075217 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -273.627848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.627848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.627848 (E_RNA) where: Base-Base interactions energy: -138.500 where: short stacking energy: -76.986 Base-Backbone interact. energy: -1.713 local terms energy: -133.414549 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -25.313 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -664.117295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.117295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.117295 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -211.846 Base-Backbone interact. energy: -0.301 local terms energy: -218.896971 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -594.232809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232809 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -190.625 Base-Backbone interact. energy: -1.073 local terms energy: -202.158220 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -32.854 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -566.162014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162014 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -166.221 Base-Backbone interact. energy: -2.252 local terms energy: -204.438759 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -461.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310305 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -138.156 Base-Backbone interact. energy: 0.365 local terms energy: -199.792840 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -470.146604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.146604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.146604 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -160.915 Base-Backbone interact. energy: -1.056 local terms energy: -200.108029 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -342.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.799403 (E_RNA) where: Base-Base interactions energy: -167.180 where: short stacking energy: -95.245 Base-Backbone interact. energy: -3.343 local terms energy: -172.276110 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -418.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.248785 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -138.919 Base-Backbone interact. energy: 0.216 local terms energy: -165.253477 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -296.623792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.623792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.623792 (E_RNA) where: Base-Base interactions energy: -143.873 where: short stacking energy: -92.912 Base-Backbone interact. energy: 0.577 local terms energy: -153.327224 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -295.766900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.766900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.766900 (E_RNA) where: Base-Base interactions energy: -154.677 where: short stacking energy: -88.293 Base-Backbone interact. energy: 1.638 local terms energy: -142.727728 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: 5.750 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -190.925056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.925056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.925056 (E_RNA) where: Base-Base interactions energy: -74.223 where: short stacking energy: -61.052 Base-Backbone interact. energy: 2.428 local terms energy: -119.130334 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: 17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -662.525464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.525464 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -204.180 Base-Backbone interact. energy: -2.465 local terms energy: -221.461401 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -31.078 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -587.745335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745335 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -165.902 Base-Backbone interact. energy: -3.819 local terms energy: -200.858318 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.530 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -538.438921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438921 (E_RNA) where: Base-Base interactions energy: -333.476 where: short stacking energy: -167.909 Base-Backbone interact. energy: -2.448 local terms energy: -202.514669 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -431.476276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.476276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.476276 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.826 local terms energy: -184.665754 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -382.216981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216981 (E_RNA) where: Base-Base interactions energy: -213.603 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.884 local terms energy: -167.730423 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -434.655658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.655658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.655658 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -140.818 Base-Backbone interact. energy: -1.059 local terms energy: -173.137336 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -338.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.149669 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -113.234 Base-Backbone interact. energy: -1.106 local terms energy: -175.393093 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -296.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.998776 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -96.287 Base-Backbone interact. energy: 2.448 local terms energy: -127.683546 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -5.776 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -281.915409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.915409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915409 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -66.970 Base-Backbone interact. energy: -2.694 local terms energy: -132.122873 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -214.916974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.916974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.916974 (E_RNA) where: Base-Base interactions energy: -75.029 where: short stacking energy: -69.288 Base-Backbone interact. energy: -2.067 local terms energy: -137.821072 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -663.587558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.587558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.587558 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -207.476 Base-Backbone interact. energy: -1.222 local terms energy: -221.242806 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -51.645 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -593.787227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787227 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -189.606 Base-Backbone interact. energy: -3.959 local terms energy: -194.196299 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -565.294017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294017 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -178.905 Base-Backbone interact. energy: -1.667 local terms energy: -207.098806 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -467.294689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.294689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294689 (E_RNA) where: Base-Base interactions energy: -281.160 where: short stacking energy: -149.848 Base-Backbone interact. energy: 0.142 local terms energy: -186.276864 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -484.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838867 (E_RNA) where: Base-Base interactions energy: -293.244 where: short stacking energy: -154.335 Base-Backbone interact. energy: -1.254 local terms energy: -190.340384 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -419.719350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.719350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.719350 (E_RNA) where: Base-Base interactions energy: -246.181 where: short stacking energy: -121.090 Base-Backbone interact. energy: -2.282 local terms energy: -171.256815 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -20.318 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -321.729430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729430 (E_RNA) where: Base-Base interactions energy: -172.726 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.566 local terms energy: -148.438029 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -314.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520115 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -101.534 Base-Backbone interact. energy: -1.899 local terms energy: -151.277562 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -314.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230537 (E_RNA) where: Base-Base interactions energy: -156.492 where: short stacking energy: -102.881 Base-Backbone interact. energy: 3.060 local terms energy: -160.798660 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -240.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.645003 (E_RNA) where: Base-Base interactions energy: -120.952 where: short stacking energy: -83.732 Base-Backbone interact. energy: -1.419 local terms energy: -118.273826 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: 5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -676.037226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.037226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.037226 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -219.366 Base-Backbone interact. energy: -0.618 local terms energy: -229.320642 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -575.714631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714631 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -186.854 Base-Backbone interact. energy: -2.553 local terms energy: -200.298260 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -38.508 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -537.848244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848244 (E_RNA) where: Base-Base interactions energy: -337.763 where: short stacking energy: -172.172 Base-Backbone interact. energy: -1.584 local terms energy: -198.500637 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -30.173 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: 17 Temperature: 1.050000 Total energy: -469.137953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137953 (E_RNA) where: Base-Base interactions energy: -267.110 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.535 local terms energy: -201.493001 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -462.663853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.663853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.663853 (E_RNA) where: Base-Base interactions energy: -285.646 where: short stacking energy: -159.784 Base-Backbone interact. energy: -3.500 local terms energy: -173.517908 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -32.505 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -422.281341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.281341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.281341 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -154.498 Base-Backbone interact. energy: -1.525 local terms energy: -165.562749 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.681 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -330.416310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.416310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.416310 (E_RNA) where: Base-Base interactions energy: -164.838 where: short stacking energy: -101.924 Base-Backbone interact. energy: 0.760 local terms energy: -166.338409 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -294.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.708086 (E_RNA) where: Base-Base interactions energy: -149.628 where: short stacking energy: -110.384 Base-Backbone interact. energy: 2.022 local terms energy: -147.101853 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -285.092288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.092288 (E_RNA) where: Base-Base interactions energy: -145.766 where: short stacking energy: -95.191 Base-Backbone interact. energy: 2.261 local terms energy: -141.587707 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -251.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.959211 (E_RNA) where: Base-Base interactions energy: -131.857 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.041 local terms energy: -120.060813 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: 3.020 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -667.626352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.626352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.626352 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -204.132 Base-Backbone interact. energy: 0.750 local terms energy: -234.201782 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -57.116 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -597.299055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299055 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -173.484 Base-Backbone interact. energy: -1.201 local terms energy: -205.197288 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -43.146 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -540.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933391 (E_RNA) where: Base-Base interactions energy: -340.943 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.844 local terms energy: -199.145511 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -497.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221048 (E_RNA) where: Base-Base interactions energy: -303.923 where: short stacking energy: -165.347 Base-Backbone interact. energy: -1.177 local terms energy: -192.121193 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.411 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -419.831764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.831764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.831764 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -137.504 Base-Backbone interact. energy: -1.302 local terms energy: -167.468362 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -439.988243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.988243 (E_RNA) where: Base-Base interactions energy: -264.870 where: short stacking energy: -139.233 Base-Backbone interact. energy: -1.454 local terms energy: -173.663830 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -317.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778417 (E_RNA) where: Base-Base interactions energy: -169.125 where: short stacking energy: -91.602 Base-Backbone interact. energy: 1.417 local terms energy: -150.070289 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -284.883484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.883484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.883484 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.070 local terms energy: -155.177324 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -3.830 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -254.334724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.334724 (E_RNA) where: Base-Base interactions energy: -105.413 where: short stacking energy: -79.882 Base-Backbone interact. energy: -1.060 local terms energy: -147.862446 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -296.993331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993331 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -95.161 Base-Backbone interact. energy: -1.213 local terms energy: -126.042032 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -659.542057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.542057 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -204.563 Base-Backbone interact. energy: -1.626 local terms energy: -222.334982 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -604.694541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694541 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.990 local terms energy: -211.497245 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -581.858169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858169 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -196.345 Base-Backbone interact. energy: -0.752 local terms energy: -223.451631 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -490.973763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973763 (E_RNA) where: Base-Base interactions energy: -299.339 where: short stacking energy: -156.100 Base-Backbone interact. energy: 1.811 local terms energy: -193.446505 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -440.111291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.111291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111291 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.226 local terms energy: -177.722239 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -455.718025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.718025 (E_RNA) where: Base-Base interactions energy: -266.457 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.876 local terms energy: -188.385159 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -32.801 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -346.733855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.733855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.733855 (E_RNA) where: Base-Base interactions energy: -181.853 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.687 local terms energy: -164.193349 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -287.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.327969 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -93.487 Base-Backbone interact. energy: -2.447 local terms energy: -140.815811 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -4.517 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -219.968556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.968556 (E_RNA) where: Base-Base interactions energy: -85.338 where: short stacking energy: -67.075 Base-Backbone interact. energy: 1.755 local terms energy: -136.386496 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -19.954 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -270.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.179458 (E_RNA) where: Base-Base interactions energy: -122.737 where: short stacking energy: -78.500 Base-Backbone interact. energy: -1.283 local terms energy: -146.160145 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -660.833907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.833907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.833907 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -206.097 Base-Backbone interact. energy: 0.382 local terms energy: -238.519771 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -605.452268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452268 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -169.564 Base-Backbone interact. energy: -3.217 local terms energy: -212.608442 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -45.784 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -613.411743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411743 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -208.800 Base-Backbone interact. energy: -1.923 local terms energy: -212.526556 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -501.253160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253160 (E_RNA) where: Base-Base interactions energy: -308.762 where: short stacking energy: -160.265 Base-Backbone interact. energy: -1.445 local terms energy: -191.046092 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -39.306 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -448.423858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.423858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.423858 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.893 local terms energy: -181.731235 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -429.176382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.176382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.176382 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.646 local terms energy: -165.528531 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -19.224 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -364.897744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.897744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.897744 (E_RNA) where: Base-Base interactions energy: -210.480 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.836 local terms energy: -153.581065 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -286.031005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.031005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.031005 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.666 local terms energy: -140.841446 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -290.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.632222 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.236 local terms energy: -139.070769 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -4.052 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -201.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.358479 (E_RNA) where: Base-Base interactions energy: -76.721 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.328 local terms energy: -124.309479 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -0.413 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -694.035619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.035619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.035619 (E_RNA) where: Base-Base interactions energy: -457.808 where: short stacking energy: -225.310 Base-Backbone interact. energy: -1.197 local terms energy: -235.031169 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -35.941 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -617.530129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.530129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.530129 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -198.611 Base-Backbone interact. energy: -1.378 local terms energy: -213.424622 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -52.214 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -625.635482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.635482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635482 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -207.052 Base-Backbone interact. energy: -1.071 local terms energy: -214.417225 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -497.945983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945983 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -175.371 Base-Backbone interact. energy: 0.193 local terms energy: -196.144789 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -431.963360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.963360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.963360 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.574 local terms energy: -161.899304 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -457.802742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.802742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802742 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.433 local terms energy: -185.763197 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -329.297499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.297499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.297499 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -120.620 Base-Backbone interact. energy: 1.782 local terms energy: -167.002400 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -322.759227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759227 (E_RNA) where: Base-Base interactions energy: -173.260 where: short stacking energy: -105.397 Base-Backbone interact. energy: -1.410 local terms energy: -148.089336 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -15.465 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -314.361566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.361566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.361566 (E_RNA) where: Base-Base interactions energy: -159.904 where: short stacking energy: -108.509 Base-Backbone interact. energy: -1.117 local terms energy: -153.340731 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -12.204 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -217.836645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836645 (E_RNA) where: Base-Base interactions energy: -88.597 where: short stacking energy: -74.191 Base-Backbone interact. energy: 3.133 local terms energy: -132.372669 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: 7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -679.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.730677 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -216.608 Base-Backbone interact. energy: -0.624 local terms energy: -238.819723 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -619.149704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.149704 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -183.218 Base-Backbone interact. energy: -1.476 local terms energy: -202.654394 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -638.844653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.844653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.844653 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -196.140 Base-Backbone interact. energy: -0.947 local terms energy: -206.480383 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.501 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.831863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.831863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831863 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -156.075 Base-Backbone interact. energy: -3.596 local terms energy: -198.736292 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -480.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806831 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -159.211 Base-Backbone interact. energy: -1.301 local terms energy: -186.086565 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -486.534949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.534949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534949 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.647 local terms energy: -185.278196 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.434 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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -325.022327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022327 (E_RNA) where: Base-Base interactions energy: -175.828 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.606 local terms energy: -148.587917 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -314.771153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.771153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.771153 (E_RNA) where: Base-Base interactions energy: -168.851 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.560 local terms energy: -145.360269 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -261.077181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.077181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.077181 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -109.803 Base-Backbone interact. energy: 1.992 local terms energy: -129.329214 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -199.285721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.285721 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -63.346 Base-Backbone interact. energy: 0.933 local terms energy: -116.165262 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: 5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -654.498380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.498380 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -202.905 Base-Backbone interact. energy: -1.591 local terms energy: -224.509497 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -651.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169173 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -191.271 Base-Backbone interact. energy: -0.790 local terms energy: -215.261023 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -57.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -584.076929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076929 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -177.694 Base-Backbone interact. energy: -3.116 local terms energy: -202.328491 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -540.590016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590016 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.318 local terms energy: -200.181808 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -530.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305390 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -184.299 Base-Backbone interact. energy: 1.924 local terms energy: -197.878379 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -37.967 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -507.137842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.137842 (E_RNA) where: Base-Base interactions energy: -296.678 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.978 local terms energy: -209.481479 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -43.822 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -338.122466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.122466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.122466 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -98.338 Base-Backbone interact. energy: -1.211 local terms energy: -152.041310 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -239.417011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417011 (E_RNA) where: Base-Base interactions energy: -102.445 where: short stacking energy: -81.157 Base-Backbone interact. energy: 1.669 local terms energy: -138.640783 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -280.802321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.802321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.802321 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -76.167 Base-Backbone interact. energy: -1.383 local terms energy: -141.560192 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.567 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -198.528651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.528651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.528651 (E_RNA) where: Base-Base interactions energy: -71.242 where: short stacking energy: -60.407 Base-Backbone interact. energy: 0.227 local terms energy: -127.513726 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: 8.877 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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -654.195187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.195187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.195187 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -210.569 Base-Backbone interact. energy: 2.293 local terms energy: -228.415643 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -52.059 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -653.997803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.997803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.997803 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -197.224 Base-Backbone interact. energy: -1.963 local terms energy: -213.346975 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -541.069763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069763 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.901 local terms energy: -201.747137 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -577.700593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700593 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -162.596 Base-Backbone interact. energy: -2.045 local terms energy: -210.130855 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -514.539019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539019 (E_RNA) where: Base-Base interactions energy: -317.112 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.143 local terms energy: -197.284559 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -492.910712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910712 (E_RNA) where: Base-Base interactions energy: -317.456 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.918 local terms energy: -174.536818 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -379.589568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589568 (E_RNA) where: Base-Base interactions energy: -213.776 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.363 local terms energy: -165.450493 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -237.544886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.544886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.544886 (E_RNA) where: Base-Base interactions energy: -99.467 where: short stacking energy: -84.965 Base-Backbone interact. energy: 0.171 local terms energy: -138.248387 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -7.164 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -279.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522382 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -88.853 Base-Backbone interact. energy: 0.889 local terms energy: -141.430721 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -189.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.635706 (E_RNA) where: Base-Base interactions energy: -69.307 where: short stacking energy: -70.156 Base-Backbone interact. energy: -1.574 local terms energy: -118.754011 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -663.991647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.991647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.991647 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -207.452 Base-Backbone interact. energy: -0.950 local terms energy: -225.497833 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -658.676072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.676072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.676072 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -186.427 Base-Backbone interact. energy: -0.340 local terms energy: -225.557051 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -35.666 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -541.918110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.918110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918110 (E_RNA) where: Base-Base interactions energy: -338.460 where: short stacking energy: -169.165 Base-Backbone interact. energy: -3.014 local terms energy: -200.444915 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -559.384677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.384677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384677 (E_RNA) where: Base-Base interactions energy: -352.537 where: short stacking energy: -191.030 Base-Backbone interact. energy: 0.884 local terms energy: -207.731693 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -498.838565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838565 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -178.537 Base-Backbone interact. energy: 0.467 local terms energy: -191.543177 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -502.165273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.165273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165273 (E_RNA) where: Base-Base interactions energy: -324.096 where: short stacking energy: -146.057 Base-Backbone interact. energy: -1.013 local terms energy: -177.056805 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -36.520 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -373.375082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.375082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375082 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -125.069 Base-Backbone interact. energy: -1.001 local terms energy: -162.101670 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -323.992859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.992859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.992859 (E_RNA) where: Base-Base interactions energy: -156.442 where: short stacking energy: -101.043 Base-Backbone interact. energy: 1.317 local terms energy: -168.867807 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -206.620158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.620158 (E_RNA) where: Base-Base interactions energy: -78.626 where: short stacking energy: -73.002 Base-Backbone interact. energy: -1.282 local terms energy: -126.712544 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: 2.886 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -223.576035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.576035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.576035 (E_RNA) where: Base-Base interactions energy: -88.864 where: short stacking energy: -76.148 Base-Backbone interact. energy: 0.031 local terms energy: -134.743107 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: 1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -666.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.133895 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -187.199 Base-Backbone interact. energy: -1.946 local terms energy: -224.790618 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -53.819 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -668.338376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.338376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.338376 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -197.791 Base-Backbone interact. energy: -2.790 local terms energy: -211.418558 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -557.064947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064947 (E_RNA) where: Base-Base interactions energy: -349.051 where: short stacking energy: -180.743 Base-Backbone interact. energy: -1.075 local terms energy: -206.939362 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -552.046110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046110 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.419 local terms energy: -196.382162 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -566.836248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836248 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.080 local terms energy: -202.465433 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.551 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -474.103898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.103898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103898 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -144.077 Base-Backbone interact. energy: -1.212 local terms energy: -182.956338 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -352.485456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.485456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.485456 (E_RNA) where: Base-Base interactions energy: -191.033 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.451 local terms energy: -161.001842 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -297.888167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888167 (E_RNA) where: Base-Base interactions energy: -150.896 where: short stacking energy: -92.456 Base-Backbone interact. energy: 2.779 local terms energy: -149.770898 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -6.371 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -224.351167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.351167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.351167 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.858 local terms energy: -152.345775 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -222.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940586 (E_RNA) where: Base-Base interactions energy: -82.416 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.372 local terms energy: -140.153408 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.267 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -680.970424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.970424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.970424 (E_RNA) where: Base-Base interactions energy: -462.444 where: short stacking energy: -211.102 Base-Backbone interact. energy: -1.618 local terms energy: -216.908676 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -659.904799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.904799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.904799 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -196.895 Base-Backbone interact. energy: -2.171 local terms energy: -215.583627 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -529.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.632257 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.703 local terms energy: -198.167054 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -543.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686585 (E_RNA) where: Base-Base interactions energy: -338.622 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.821 local terms energy: -204.243558 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -50.766 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -564.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095643 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.525 local terms energy: -213.341443 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -482.593029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.593029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593029 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.683 local terms energy: -190.310405 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -37.191 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: 27 Temperature: 1.200000 Total energy: -338.933389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.933389 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -121.329 Base-Backbone interact. energy: -1.126 local terms energy: -135.957739 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -14.153 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -343.870498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870498 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -103.077 Base-Backbone interact. energy: -2.331 local terms energy: -128.904972 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -218.263626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.263626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.263626 (E_RNA) where: Base-Base interactions energy: -75.766 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.133 local terms energy: -142.364540 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -205.192374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.192374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192374 (E_RNA) where: Base-Base interactions energy: -77.800 where: short stacking energy: -77.800 Base-Backbone interact. energy: 1.626 local terms energy: -129.018236 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -690.225087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.225087 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.530 local terms energy: -237.707630 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -655.221833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.221833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221833 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -207.647 Base-Backbone interact. energy: -1.242 local terms energy: -214.749890 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -50.700 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -560.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652729 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -190.559 Base-Backbone interact. energy: -0.764 local terms energy: -203.064968 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -521.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599389 (E_RNA) where: Base-Base interactions energy: -317.595 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.933 local terms energy: -203.071252 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -540.506697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.506697 (E_RNA) where: Base-Base interactions energy: -334.999 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.488 local terms energy: -205.019296 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -46.704 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -479.131754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.131754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131754 (E_RNA) where: Base-Base interactions energy: -294.403 where: short stacking energy: -142.296 Base-Backbone interact. energy: -1.045 local terms energy: -183.683603 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -359.908328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908328 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.653 local terms energy: -161.762129 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -11.612 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -326.634819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.634819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.634819 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.466 local terms energy: -144.664733 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -269.438472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.438472 (E_RNA) where: Base-Base interactions energy: -124.532 where: short stacking energy: -77.971 Base-Backbone interact. energy: 1.255 local terms energy: -146.161204 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -212.832494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832494 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -67.708 Base-Backbone interact. energy: 0.184 local terms energy: -133.219359 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -681.536285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.536285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.536285 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -200.646 Base-Backbone interact. energy: -0.317 local terms energy: -238.954036 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -660.865386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.865386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.865386 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -210.433 Base-Backbone interact. energy: -1.185 local terms energy: -229.038012 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -589.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646942 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -189.933 Base-Backbone interact. energy: 3.692 local terms energy: -210.167840 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -575.895711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895711 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -189.153 Base-Backbone interact. energy: -0.500 local terms energy: -216.864637 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -32.672 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -511.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995457 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.705 local terms energy: -181.553146 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -500.619311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.619311 (E_RNA) where: Base-Base interactions energy: -320.580 where: short stacking energy: -160.756 Base-Backbone interact. energy: 1.295 local terms energy: -181.334446 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -351.425595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.425595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.425595 (E_RNA) where: Base-Base interactions energy: -189.745 where: short stacking energy: -123.713 Base-Backbone interact. energy: 4.001 local terms energy: -165.681303 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -328.144201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.144201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.144201 (E_RNA) where: Base-Base interactions energy: -180.922 where: short stacking energy: -112.709 Base-Backbone interact. energy: 5.698 local terms energy: -152.919587 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -258.793624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.793624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.793624 (E_RNA) where: Base-Base interactions energy: -126.276 where: short stacking energy: -84.111 Base-Backbone interact. energy: -2.033 local terms energy: -130.484519 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -1.068 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -204.116481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.116481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.116481 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -48.738 Base-Backbone interact. energy: -0.653 local terms energy: -147.281930 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -707.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.617922 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.798 local terms energy: -257.948571 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -38.043 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -669.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.744696 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -200.997 Base-Backbone interact. energy: -1.443 local terms energy: -235.458936 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -608.284976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284976 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -194.491 Base-Backbone interact. energy: -1.101 local terms energy: -233.616322 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -62.155 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -538.580083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580083 (E_RNA) where: Base-Base interactions energy: -323.566 where: short stacking energy: -177.982 Base-Backbone interact. energy: -3.198 local terms energy: -211.816758 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -505.692115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692115 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.987 local terms energy: -189.354233 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -459.952936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.952936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.952936 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -132.952 Base-Backbone interact. energy: -1.550 local terms energy: -188.946460 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -337.425301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.425301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.425301 (E_RNA) where: Base-Base interactions energy: -179.584 where: short stacking energy: -108.330 Base-Backbone interact. energy: -1.355 local terms energy: -156.486477 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -322.391877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.391877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.391877 (E_RNA) where: Base-Base interactions energy: -161.899 where: short stacking energy: -101.312 Base-Backbone interact. energy: -1.577 local terms energy: -158.916160 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -30.775 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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -270.470099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.470099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.470099 (E_RNA) where: Base-Base interactions energy: -134.698 where: short stacking energy: -81.324 Base-Backbone interact. energy: -1.083 local terms energy: -134.689220 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -231.782993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.782993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.782993 (E_RNA) where: Base-Base interactions energy: -98.280 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.729 local terms energy: -132.773333 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -680.269474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.269474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.269474 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.723 local terms energy: -232.401472 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -30.458 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -649.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.706063 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -200.395 Base-Backbone interact. energy: 2.684 local terms energy: -225.685891 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -653.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.322093 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -194.220 Base-Backbone interact. energy: -2.106 local terms energy: -226.827658 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -33.291 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -533.408642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.408642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408642 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.505 local terms energy: -208.734068 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -485.179489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.179489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179489 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -155.547 Base-Backbone interact. energy: -1.031 local terms energy: -182.013977 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -470.943919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.943919 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -140.422 Base-Backbone interact. energy: -1.635 local terms energy: -185.369269 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -24.338 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -327.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262931 (E_RNA) where: Base-Base interactions energy: -168.003 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.578 local terms energy: -158.682107 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -284.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.165060 (E_RNA) where: Base-Base interactions energy: -120.142 where: short stacking energy: -84.366 Base-Backbone interact. energy: 0.027 local terms energy: -164.049412 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -291.643963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.643963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.643963 (E_RNA) where: Base-Base interactions energy: -138.689 where: short stacking energy: -83.546 Base-Backbone interact. energy: 1.717 local terms energy: -154.671892 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -8.047 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -251.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.821727 (E_RNA) where: Base-Base interactions energy: -103.441 where: short stacking energy: -72.031 Base-Backbone interact. energy: 0.512 local terms energy: -148.892898 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -8.067 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -660.195464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.195464 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -211.761 Base-Backbone interact. energy: -1.786 local terms energy: -231.706091 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -639.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.528539 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -211.297 Base-Backbone interact. energy: 0.184 local terms energy: -219.976501 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -647.419992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.419992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.419992 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -199.160 Base-Backbone interact. energy: -2.086 local terms energy: -214.623929 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -54.942 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -514.840752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840752 (E_RNA) where: Base-Base interactions energy: -311.339 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.471 local terms energy: -203.031239 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -41.570 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -463.444392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.444392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.444392 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -148.227 Base-Backbone interact. energy: -1.075 local terms energy: -179.924931 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -480.323561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.323561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.323561 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -161.903 Base-Backbone interact. energy: -2.016 local terms energy: -166.232574 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -37.411 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: 32 Temperature: 1.200000 Total energy: -339.350571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350571 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -94.041 Base-Backbone interact. energy: 1.161 local terms energy: -170.132256 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -314.532284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.532284 (E_RNA) where: Base-Base interactions energy: -163.964 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.398 local terms energy: -150.169848 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -287.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047775 (E_RNA) where: Base-Base interactions energy: -134.922 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.975 local terms energy: -151.150599 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -246.395658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.395658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.395658 (E_RNA) where: Base-Base interactions energy: -109.338 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.199 local terms energy: -136.858476 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -663.814194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.814194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.814194 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -203.784 Base-Backbone interact. energy: -0.709 local terms energy: -243.080699 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -656.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.024462 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -198.821 Base-Backbone interact. energy: -0.973 local terms energy: -236.310364 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -662.333532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.333532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.333532 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -187.209 Base-Backbone interact. energy: -2.787 local terms energy: -214.755884 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -534.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308218 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.625 local terms energy: -198.971703 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -37.681 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -491.326598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.326598 (E_RNA) where: Base-Base interactions energy: -306.973 where: short stacking energy: -161.743 Base-Backbone interact. energy: -1.765 local terms energy: -182.588435 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -487.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112847 (E_RNA) where: Base-Base interactions energy: -307.446 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.161 local terms energy: -179.505898 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -354.109342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109342 (E_RNA) where: Base-Base interactions energy: -197.212 where: short stacking energy: -118.484 Base-Backbone interact. energy: -1.646 local terms energy: -155.251370 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -329.005577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005577 (E_RNA) where: Base-Base interactions energy: -173.387 where: short stacking energy: -116.867 Base-Backbone interact. energy: 2.409 local terms energy: -158.027941 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -20.886 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: 33 Temperature: 1.300000 Total energy: -292.533833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533833 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -86.298 Base-Backbone interact. energy: -0.091 local terms energy: -138.786522 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -0.759 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -251.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.668545 (E_RNA) where: Base-Base interactions energy: -115.821 where: short stacking energy: -74.213 Base-Backbone interact. energy: -1.060 local terms energy: -134.787483 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -703.208745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.208745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.208745 (E_RNA) where: Base-Base interactions energy: -466.511 where: short stacking energy: -222.248 Base-Backbone interact. energy: -0.284 local terms energy: -236.413615 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -28.574 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -633.520573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.520573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.520573 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.488 local terms energy: -230.328839 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -657.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.129170 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -196.300 Base-Backbone interact. energy: -1.465 local terms energy: -229.300889 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -59.342 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -568.444814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444814 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -190.460 Base-Backbone interact. energy: -1.405 local terms energy: -208.104022 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -460.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715449 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -128.052 Base-Backbone interact. energy: -1.151 local terms energy: -171.338784 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -453.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.653591 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.473 local terms energy: -161.875257 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -22.433 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -377.811732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.811732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.811732 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -110.822 Base-Backbone interact. energy: 0.498 local terms energy: -175.921586 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -320.977274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.977274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.977274 (E_RNA) where: Base-Base interactions energy: -160.672 where: short stacking energy: -82.625 Base-Backbone interact. energy: -1.586 local terms energy: -158.719193 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -11.883 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -275.077568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.077568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.077568 (E_RNA) where: Base-Base interactions energy: -151.390 where: short stacking energy: -81.735 Base-Backbone interact. energy: 1.192 local terms energy: -124.879891 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -218.079286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.079286 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -69.502 Base-Backbone interact. energy: 0.048 local terms energy: -140.178537 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -2.377 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -704.291200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.291200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.291200 (E_RNA) where: Base-Base interactions energy: -459.769 where: short stacking energy: -223.071 Base-Backbone interact. energy: 1.905 local terms energy: -246.427145 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -684.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.308301 (E_RNA) where: Base-Base interactions energy: -452.813 where: short stacking energy: -193.865 Base-Backbone interact. energy: -3.552 local terms energy: -227.943476 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -609.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.408087 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -213.506 Base-Backbone interact. energy: -1.369 local terms energy: -211.076646 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -51.194 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -539.812425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812425 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -161.738 Base-Backbone interact. energy: -1.361 local terms energy: -206.966666 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -37.819 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: 35 Temperature: 1.100000 Total energy: -483.592497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.592497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.592497 (E_RNA) where: Base-Base interactions energy: -301.721 where: short stacking energy: -133.910 Base-Backbone interact. energy: 0.595 local terms energy: -182.466014 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -36.572 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -468.327251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327251 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.822 local terms energy: -182.147384 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -259.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299196 (E_RNA) where: Base-Base interactions energy: -138.762 where: short stacking energy: -94.773 Base-Backbone interact. energy: 2.615 local terms energy: -123.151922 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -346.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.946110 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.779 local terms energy: -157.117954 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -265.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.844004 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.546 local terms energy: -132.747622 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -5.141 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: 35 Temperature: 1.350000 Total energy: -205.027614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.027614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.027614 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.827 local terms energy: -119.952738 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -6.142 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -713.024458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.024458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.024458 (E_RNA) where: Base-Base interactions energy: -487.908 where: short stacking energy: -208.511 Base-Backbone interact. energy: -3.655 local terms energy: -221.461460 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -689.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.711515 (E_RNA) where: Base-Base interactions energy: -456.771 where: short stacking energy: -208.495 Base-Backbone interact. energy: -0.437 local terms energy: -232.503720 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -58.347 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -611.312995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312995 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -192.810 Base-Backbone interact. energy: -2.934 local terms energy: -228.877239 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -548.673074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673074 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -183.270 Base-Backbone interact. energy: -0.510 local terms energy: -204.491245 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.653555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653555 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -147.553 Base-Backbone interact. energy: -1.117 local terms energy: -172.071417 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -460.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617233 (E_RNA) where: Base-Base interactions energy: -276.584 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.133 local terms energy: -183.900126 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -340.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618648 (E_RNA) where: Base-Base interactions energy: -170.906 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.924 local terms energy: -168.788602 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -241.706653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706653 (E_RNA) where: Base-Base interactions energy: -88.018 where: short stacking energy: -77.012 Base-Backbone interact. energy: -1.017 local terms energy: -152.671526 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -35.822 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -212.597596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.597596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.597596 (E_RNA) where: Base-Base interactions energy: -77.661 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.638 local terms energy: -134.297827 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: 4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -243.322002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.322002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322002 (E_RNA) where: Base-Base interactions energy: -107.614 where: short stacking energy: -65.302 Base-Backbone interact. energy: 1.631 local terms energy: -137.339040 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: 5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -707.088834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.088834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.088834 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -195.198 Base-Backbone interact. energy: -1.299 local terms energy: -233.034274 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -53.443 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -702.305418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.305418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.305418 (E_RNA) where: Base-Base interactions energy: -491.644 where: short stacking energy: -219.573 Base-Backbone interact. energy: -1.264 local terms energy: -209.397706 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -60.887 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -623.263594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.263594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.263594 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -215.751 Base-Backbone interact. energy: -0.355 local terms energy: -232.633444 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -547.624841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624841 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.171 local terms energy: -191.318989 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -532.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.256853 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -161.533 Base-Backbone interact. energy: 1.002 local terms energy: -212.235257 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -474.719280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.719280 (E_RNA) where: Base-Base interactions energy: -290.667 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.423 local terms energy: -183.628806 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -370.694609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694609 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.786 local terms energy: -159.442584 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -12.363 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -285.459807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.459807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.459807 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.796 local terms energy: -138.759974 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -16.573 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -219.254455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.254455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.254455 (E_RNA) where: Base-Base interactions energy: -99.512 where: short stacking energy: -99.319 Base-Backbone interact. energy: -1.780 local terms energy: -117.961866 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -205.016144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016144 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -64.794 Base-Backbone interact. energy: 1.556 local terms energy: -133.619034 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -697.548382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.548382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.548382 (E_RNA) where: Base-Base interactions energy: -455.236 where: short stacking energy: -212.179 Base-Backbone interact. energy: -0.673 local terms energy: -241.639148 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -674.346538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.346538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.346538 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -196.499 Base-Backbone interact. energy: -2.220 local terms energy: -225.790314 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -53.059 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -634.237770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.237770 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -223.973 Base-Backbone interact. energy: 0.438 local terms energy: -240.722722 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -62.929 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -547.652725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.652725 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.149 local terms energy: -176.293951 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -513.361703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361703 (E_RNA) where: Base-Base interactions energy: -324.943 where: short stacking energy: -173.798 Base-Backbone interact. energy: -1.217 local terms energy: -187.201594 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -478.062342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062342 (E_RNA) where: Base-Base interactions energy: -286.859 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.065 local terms energy: -191.269249 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -33.683 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: 38 Temperature: 1.200000 Total energy: -296.976256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.976256 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.502 local terms energy: -148.595726 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -304.580913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.580913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580913 (E_RNA) where: Base-Base interactions energy: -158.855 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.082 local terms energy: -145.644360 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -8.788 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -202.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.390927 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.293 local terms energy: -133.220692 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -216.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.609766 (E_RNA) where: Base-Base interactions energy: -93.128 where: short stacking energy: -73.059 Base-Backbone interact. energy: 2.172 local terms energy: -125.654321 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -25.231 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -692.923677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.923677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.923677 (E_RNA) where: Base-Base interactions energy: -462.736 where: short stacking energy: -218.398 Base-Backbone interact. energy: -0.866 local terms energy: -229.321775 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -666.155184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.155184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.155184 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -197.496 Base-Backbone interact. energy: -1.876 local terms energy: -232.442171 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -55.553 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -631.070747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.070747 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -205.454 Base-Backbone interact. energy: -0.500 local terms energy: -227.883834 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -33.510 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -544.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746050 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -164.765 Base-Backbone interact. energy: -1.787 local terms energy: -189.223754 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.946 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -525.047653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047653 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -166.898 Base-Backbone interact. energy: 0.269 local terms energy: -203.101013 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -494.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333991 (E_RNA) where: Base-Base interactions energy: -303.583 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.988 local terms energy: -189.762644 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -34.712 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -331.339095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.339095 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.268 local terms energy: -141.121229 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -240.612896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.612896 (E_RNA) where: Base-Base interactions energy: -105.891 where: short stacking energy: -100.902 Base-Backbone interact. energy: 1.814 local terms energy: -136.535195 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -310.843457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.843457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.843457 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -92.648 Base-Backbone interact. energy: -2.182 local terms energy: -158.794445 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -13.259 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -235.451449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.451449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451449 (E_RNA) where: Base-Base interactions energy: -97.164 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.301 local terms energy: -137.986655 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: 2.453 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -679.440016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.440016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.440016 (E_RNA) where: Base-Base interactions energy: -447.971 where: short stacking energy: -197.378 Base-Backbone interact. energy: -1.662 local terms energy: -229.807804 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -58.619 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -706.262134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.262134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.262134 (E_RNA) where: Base-Base interactions energy: -466.129 where: short stacking energy: -222.522 Base-Backbone interact. energy: -1.069 local terms energy: -239.064639 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -56.480 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -624.697174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.697174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.697174 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -213.119 Base-Backbone interact. energy: -0.452 local terms energy: -231.333045 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -32.298 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -510.876096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876096 (E_RNA) where: Base-Base interactions energy: -318.883 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.731 local terms energy: -191.261803 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -554.715860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715860 (E_RNA) where: Base-Base interactions energy: -338.668 where: short stacking energy: -188.608 Base-Backbone interact. energy: -0.079 local terms energy: -215.969025 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -514.927850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.927850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927850 (E_RNA) where: Base-Base interactions energy: -322.057 where: short stacking energy: -163.208 Base-Backbone interact. energy: -2.985 local terms energy: -189.886463 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -303.548922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.548922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.548922 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -99.345 Base-Backbone interact. energy: -0.515 local terms energy: -152.951840 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -14.974 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -230.948837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.948837 (E_RNA) where: Base-Base interactions energy: -105.423 where: short stacking energy: -75.892 Base-Backbone interact. energy: -1.482 local terms energy: -124.044341 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -278.234925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.234925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.234925 (E_RNA) where: Base-Base interactions energy: -151.605 where: short stacking energy: -93.224 Base-Backbone interact. energy: -1.532 local terms energy: -125.097801 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -0.664 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -233.680219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.680219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.680219 (E_RNA) where: Base-Base interactions energy: -97.367 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.203 local terms energy: -136.110457 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -670.927734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.927734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.927734 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -202.616 Base-Backbone interact. energy: -2.362 local terms energy: -219.996054 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -702.783531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.783531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.783531 (E_RNA) where: Base-Base interactions energy: -467.826 where: short stacking energy: -215.168 Base-Backbone interact. energy: -1.165 local terms energy: -233.792086 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -618.179422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.179422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.179422 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -210.419 Base-Backbone interact. energy: 0.950 local terms energy: -225.613589 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -534.060960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060960 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -181.860 Base-Backbone interact. energy: -0.194 local terms energy: -206.833379 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -47.345 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -496.946530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.946530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.946530 (E_RNA) where: Base-Base interactions energy: -293.714 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.556 local terms energy: -202.676608 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -456.783648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783648 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -129.815 Base-Backbone interact. energy: 0.399 local terms energy: -164.636197 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -285.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.284340 (E_RNA) where: Base-Base interactions energy: -138.957 where: short stacking energy: -96.171 Base-Backbone interact. energy: 1.720 local terms energy: -148.046662 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -285.041090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.041090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.041090 (E_RNA) where: Base-Base interactions energy: -128.394 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.059 local terms energy: -156.588349 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -8.908 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -229.912612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.912612 (E_RNA) where: Base-Base interactions energy: -83.985 where: short stacking energy: -67.719 Base-Backbone interact. energy: 0.335 local terms energy: -146.263240 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -205.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428751 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -72.795 Base-Backbone interact. energy: 0.116 local terms energy: -122.113776 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -697.083317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.083317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.083317 (E_RNA) where: Base-Base interactions energy: -464.269 where: short stacking energy: -207.243 Base-Backbone interact. energy: -2.066 local terms energy: -230.748768 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -671.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.527594 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -198.159 Base-Backbone interact. energy: -1.070 local terms energy: -233.249872 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -621.831402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.831402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.831402 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -214.481 Base-Backbone interact. energy: -0.853 local terms energy: -237.078519 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.790947 (E_RNA) where: Base-Base interactions energy: -335.626 where: short stacking energy: -181.080 Base-Backbone interact. energy: 0.023 local terms energy: -203.187828 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -42.235 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -504.018282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.018282 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -141.803 Base-Backbone interact. energy: -3.019 local terms energy: -187.740534 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -440.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.673141 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.004 local terms energy: -176.505480 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -357.667165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.667165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667165 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.298 local terms energy: -163.057810 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -24.156 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -288.129899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.129899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.129899 (E_RNA) where: Base-Base interactions energy: -127.694 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.895 local terms energy: -159.541077 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -237.054497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054497 (E_RNA) where: Base-Base interactions energy: -90.811 where: short stacking energy: -85.712 Base-Backbone interact. energy: 2.638 local terms energy: -148.881396 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -205.503349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.503349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503349 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -65.026 Base-Backbone interact. energy: 0.492 local terms energy: -137.006173 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -699.384939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.384939 (E_RNA) where: Base-Base interactions energy: -462.516 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.495 local terms energy: -236.374258 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -51.727 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -664.408791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.408791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.408791 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -204.492 Base-Backbone interact. energy: -1.745 local terms energy: -214.929809 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -626.089699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.089699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.089699 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -227.228 Base-Backbone interact. energy: -0.463 local terms energy: -224.929721 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -570.588051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588051 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.375 local terms energy: -199.748790 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -519.302258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302258 (E_RNA) where: Base-Base interactions energy: -327.536 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.809 local terms energy: -190.957589 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -439.841223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.841223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.841223 (E_RNA) where: Base-Base interactions energy: -252.628 where: short stacking energy: -137.963 Base-Backbone interact. energy: -2.192 local terms energy: -185.021427 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -29.434 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -353.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992570 (E_RNA) where: Base-Base interactions energy: -191.188 where: short stacking energy: -128.760 Base-Backbone interact. energy: 2.422 local terms energy: -165.226820 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -239.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.941529 (E_RNA) where: Base-Base interactions energy: -86.753 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.096 local terms energy: -153.092389 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -249.749797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.749797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.749797 (E_RNA) where: Base-Base interactions energy: -123.625 where: short stacking energy: -74.166 Base-Backbone interact. energy: -1.133 local terms energy: -124.991420 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: 6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -203.825479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.825479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.825479 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.090 local terms energy: -120.417247 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: 10.767 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -701.556344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.556344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.556344 (E_RNA) where: Base-Base interactions energy: -458.887 where: short stacking energy: -216.054 Base-Backbone interact. energy: -2.071 local terms energy: -240.598889 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -690.573305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.573305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.573305 (E_RNA) where: Base-Base interactions energy: -457.716 where: short stacking energy: -216.082 Base-Backbone interact. energy: -1.411 local terms energy: -231.445810 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -622.648167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.648167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.648167 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -207.389 Base-Backbone interact. energy: -0.661 local terms energy: -225.032231 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -31.606 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -574.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322294 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -171.532 Base-Backbone interact. energy: -3.971 local terms energy: -201.207245 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -489.218996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218996 (E_RNA) where: Base-Base interactions energy: -310.713 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.055 local terms energy: -178.451876 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -436.191006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.191006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191006 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -129.046 Base-Backbone interact. energy: -1.453 local terms energy: -194.475400 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -350.886630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.886630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.886630 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -105.806 Base-Backbone interact. energy: 0.603 local terms energy: -169.077811 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -271.204582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.204582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.204582 (E_RNA) where: Base-Base interactions energy: -124.831 where: short stacking energy: -67.753 Base-Backbone interact. energy: 0.221 local terms energy: -146.594801 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -256.457704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457704 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -78.744 Base-Backbone interact. energy: 0.461 local terms energy: -125.413426 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -204.821305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.821305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821305 (E_RNA) where: Base-Base interactions energy: -78.910 where: short stacking energy: -69.335 Base-Backbone interact. energy: -0.681 local terms energy: -125.231003 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -0.651 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -694.003405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.003405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.003405 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -194.806 Base-Backbone interact. energy: -1.481 local terms energy: -241.610915 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -687.356004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.356004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.356004 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -206.242 Base-Backbone interact. energy: -1.414 local terms energy: -220.199685 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -58.851 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -646.040342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.040342 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.055 local terms energy: -226.689272 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -572.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109351 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -184.139 Base-Backbone interact. energy: -1.973 local terms energy: -207.608441 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -521.943618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943618 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -159.726 Base-Backbone interact. energy: -1.026 local terms energy: -206.739069 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -427.866346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.866346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.866346 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.200 local terms energy: -184.872504 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -360.674887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.674887 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -119.414 Base-Backbone interact. energy: -2.239 local terms energy: -162.193310 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -20.573 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -284.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.008424 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.508 local terms energy: -138.731174 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -269.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071064 (E_RNA) where: Base-Base interactions energy: -118.952 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.787 local terms energy: -149.332260 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -9.681 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -195.878171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.878171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.878171 (E_RNA) where: Base-Base interactions energy: -85.785 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.135 local terms energy: -109.958828 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: 13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -713.743550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.743550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.743550 (E_RNA) where: Base-Base interactions energy: -486.368 where: short stacking energy: -229.834 Base-Backbone interact. energy: -1.128 local terms energy: -226.247497 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -677.957446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.957446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.957446 (E_RNA) where: Base-Base interactions energy: -445.478 where: short stacking energy: -218.090 Base-Backbone interact. energy: -1.110 local terms energy: -231.369427 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -55.509 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -651.605421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.605421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.605421 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -206.714 Base-Backbone interact. energy: -2.338 local terms energy: -219.923426 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -64.162 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -581.790535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790535 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -187.354 Base-Backbone interact. energy: -1.062 local terms energy: -213.622782 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -499.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.914770 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -170.083 Base-Backbone interact. energy: -2.216 local terms energy: -186.920160 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -400.425857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.425857 (E_RNA) where: Base-Base interactions energy: -220.491 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.362 local terms energy: -179.572643 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -347.183412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.183412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.183412 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -119.076 Base-Backbone interact. energy: 0.835 local terms energy: -149.338732 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -349.294304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294304 (E_RNA) where: Base-Base interactions energy: -203.740 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.996 local terms energy: -144.558085 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -254.894326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.894326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.894326 (E_RNA) where: Base-Base interactions energy: -117.370 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.402 local terms energy: -137.121671 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -196.573977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.573977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.573977 (E_RNA) where: Base-Base interactions energy: -71.812 where: short stacking energy: -57.370 Base-Backbone interact. energy: -2.395 local terms energy: -122.367189 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -723.221930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.221930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.221930 (E_RNA) where: Base-Base interactions energy: -488.765 where: short stacking energy: -212.766 Base-Backbone interact. energy: -1.152 local terms energy: -233.305362 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -665.430828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.430828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.430828 (E_RNA) where: Base-Base interactions energy: -450.111 where: short stacking energy: -201.692 Base-Backbone interact. energy: -1.904 local terms energy: -213.415596 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -628.098155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.098155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.098155 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.708 local terms energy: -220.059093 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -534.904078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.904078 (E_RNA) where: Base-Base interactions energy: -319.597 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.475 local terms energy: -214.831795 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.549886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549886 (E_RNA) where: Base-Base interactions energy: -345.629 where: short stacking energy: -179.344 Base-Backbone interact. energy: -0.827 local terms energy: -194.093544 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -49.953 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: 47 Temperature: 1.150000 Total energy: -448.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.614493 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.874 local terms energy: -160.546647 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -18.822 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -345.068773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.068773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.068773 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.266 local terms energy: -161.071992 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -12.987 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: 47 Temperature: 1.250000 Total energy: -290.110408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.110408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.110408 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -89.974 Base-Backbone interact. energy: 0.613 local terms energy: -165.901127 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -224.168766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.168766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.168766 (E_RNA) where: Base-Base interactions energy: -89.152 where: short stacking energy: -76.951 Base-Backbone interact. energy: -2.203 local terms energy: -132.813144 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: 6.672 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -197.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.815629 (E_RNA) where: Base-Base interactions energy: -74.925 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.210 local terms energy: -122.680626 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -725.224692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.224692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.224692 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -214.346 Base-Backbone interact. energy: -1.566 local terms energy: -247.999685 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -676.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.684190 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -201.698 Base-Backbone interact. energy: -2.556 local terms energy: -236.153244 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -637.718239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.718239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.718239 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.657 local terms energy: -218.217147 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -552.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595549 (E_RNA) where: Base-Base interactions energy: -348.556 where: short stacking energy: -203.845 Base-Backbone interact. energy: 2.133 local terms energy: -206.173126 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -506.357287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357287 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -143.920 Base-Backbone interact. energy: -1.157 local terms energy: -207.677291 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -428.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.143140 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.620 local terms energy: -166.078552 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -301.148125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.148125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.148125 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -103.090 Base-Backbone interact. energy: -0.243 local terms energy: -161.517571 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -307.784521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784521 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.415 local terms energy: -158.642352 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -249.188044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.188044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.188044 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -89.637 Base-Backbone interact. energy: -1.454 local terms energy: -110.097336 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -197.466115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.466115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.466115 (E_RNA) where: Base-Base interactions energy: -74.700 where: short stacking energy: -67.447 Base-Backbone interact. energy: 4.063 local terms energy: -126.828767 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: 2.502 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -726.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.466390 (E_RNA) where: Base-Base interactions energy: -474.156 where: short stacking energy: -231.301 Base-Backbone interact. energy: -0.669 local terms energy: -251.640890 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -61.005 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -669.211151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.211151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.211151 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -205.776 Base-Backbone interact. energy: -1.217 local terms energy: -226.376969 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -614.367720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367720 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -216.524 Base-Backbone interact. energy: -0.605 local terms energy: -212.762526 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -518.064140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064140 (E_RNA) where: Base-Base interactions energy: -315.604 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.233 local terms energy: -202.227552 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.922926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.922926 (E_RNA) where: Base-Base interactions energy: -322.656 where: short stacking energy: -161.227 Base-Backbone interact. energy: 1.290 local terms energy: -202.556760 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -383.682898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.682898 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -110.472 Base-Backbone interact. energy: -2.373 local terms energy: -177.255851 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -18.629 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: 49 Temperature: 1.200000 Total energy: -359.246351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246351 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -97.819 Base-Backbone interact. energy: 0.473 local terms energy: -174.743976 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -311.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.938804 (E_RNA) where: Base-Base interactions energy: -159.020 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.249 local terms energy: -152.669555 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -284.288439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.288439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.288439 (E_RNA) where: Base-Base interactions energy: -137.807 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.469 local terms energy: -146.012628 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -15.180 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -198.746255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.746255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.746255 (E_RNA) where: Base-Base interactions energy: -89.637 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.907 local terms energy: -108.203054 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -2.478 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -709.146960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.146960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.146960 (E_RNA) where: Base-Base interactions energy: -483.299 where: short stacking energy: -222.212 Base-Backbone interact. energy: -0.505 local terms energy: -225.342943 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -677.959831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.959831 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -217.857 Base-Backbone interact. energy: -0.536 local terms energy: -230.544452 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -629.157774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.157774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.157774 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -191.724 Base-Backbone interact. energy: -0.345 local terms energy: -225.926473 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -53.297 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -488.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310591 (E_RNA) where: Base-Base interactions energy: -302.116 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.381 local terms energy: -185.813882 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -558.048663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048663 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -203.416 Base-Backbone interact. energy: -1.059 local terms energy: -221.945744 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -383.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.589661 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -120.506 Base-Backbone interact. energy: -1.803 local terms energy: -172.846149 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -13.352 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: 50 Temperature: 1.200000 Total energy: -309.297073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.297073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.297073 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.260 local terms energy: -158.345494 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -7.190 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -362.203207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.203207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203207 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -124.177 Base-Backbone interact. energy: -1.358 local terms energy: -181.391713 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -26.623 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -260.158994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.158994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.158994 (E_RNA) where: Base-Base interactions energy: -135.881 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.579 local terms energy: -123.698612 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 2.637 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.275194 (E_RNA) where: Base-Base interactions energy: -84.566 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.482 local terms energy: -122.226338 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: 2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -709.234481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.234481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.234481 (E_RNA) where: Base-Base interactions energy: -463.637 where: short stacking energy: -231.297 Base-Backbone interact. energy: -0.448 local terms energy: -245.149832 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -670.595438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.595438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.595438 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -198.268 Base-Backbone interact. energy: -2.879 local terms energy: -232.577333 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -627.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.016142 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -201.143 Base-Backbone interact. energy: -1.538 local terms energy: -225.879078 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -536.464683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464683 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -185.007 Base-Backbone interact. energy: -1.046 local terms energy: -209.960945 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -467.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.869653 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -145.204 Base-Backbone interact. energy: -2.218 local terms energy: -178.040356 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -408.267681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.267681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.267681 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.996 local terms energy: -172.509013 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -31.462 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -317.659504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.659504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.659504 (E_RNA) where: Base-Base interactions energy: -157.598 where: short stacking energy: -106.753 Base-Backbone interact. energy: -1.484 local terms energy: -158.578175 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -19.143 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -323.702362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.702362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.702362 (E_RNA) where: Base-Base interactions energy: -172.358 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.530 local terms energy: -150.814146 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -284.008995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.008995 (E_RNA) where: Base-Base interactions energy: -151.743 where: short stacking energy: -80.630 Base-Backbone interact. energy: 1.718 local terms energy: -133.983880 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -208.971883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.971883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.971883 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -54.073 Base-Backbone interact. energy: -1.694 local terms energy: -135.473748 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -688.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.558379 (E_RNA) where: Base-Base interactions energy: -448.244 where: short stacking energy: -210.767 Base-Backbone interact. energy: -2.057 local terms energy: -238.257205 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -698.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.061187 (E_RNA) where: Base-Base interactions energy: -471.607 where: short stacking energy: -224.252 Base-Backbone interact. energy: -0.802 local terms energy: -225.652520 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -639.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.851944 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -221.631 Base-Backbone interact. energy: -1.174 local terms energy: -219.786939 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -63.294 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.998849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998849 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -177.315 Base-Backbone interact. energy: -0.686 local terms energy: -205.903341 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -50.860 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -465.438934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.438934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438934 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -159.280 Base-Backbone interact. energy: 3.113 local terms energy: -196.639065 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -427.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.398306 (E_RNA) where: Base-Base interactions energy: -264.596 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.124 local terms energy: -161.678021 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -362.745450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745450 (E_RNA) where: Base-Base interactions energy: -210.642 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.625 local terms energy: -151.478982 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -295.557444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.557444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.557444 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -93.627 Base-Backbone interact. energy: 1.048 local terms energy: -161.813792 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -231.003870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.003870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.003870 (E_RNA) where: Base-Base interactions energy: -89.180 where: short stacking energy: -75.334 Base-Backbone interact. energy: 1.937 local terms energy: -143.761746 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -218.340929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.340929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.340929 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -61.727 Base-Backbone interact. energy: 1.281 local terms energy: -131.253320 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -685.773120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.773120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.773120 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -209.322 Base-Backbone interact. energy: -1.488 local terms energy: -231.040764 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -697.086748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.086748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.086748 (E_RNA) where: Base-Base interactions energy: -465.492 where: short stacking energy: -221.077 Base-Backbone interact. energy: 0.537 local terms energy: -232.131721 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -64.811 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -650.806696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.806696 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -212.456 Base-Backbone interact. energy: -1.326 local terms energy: -236.117696 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -575.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671665 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -195.283 Base-Backbone interact. energy: -2.331 local terms energy: -208.506185 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -52.505 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -475.866204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866204 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -133.190 Base-Backbone interact. energy: 1.029 local terms energy: -184.966727 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -31.439 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: 53 Temperature: 1.150000 Total energy: -428.043803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.043803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.043803 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.201 local terms energy: -162.817724 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -24.925 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -347.747030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.747030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747030 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.488 local terms energy: -153.540055 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -12.342 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: 53 Temperature: 1.250000 Total energy: -272.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.257189 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.987 local terms energy: -134.973798 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -258.545432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545432 (E_RNA) where: Base-Base interactions energy: -131.462 where: short stacking energy: -88.346 Base-Backbone interact. energy: 3.139 local terms energy: -130.222596 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -20.161 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.425495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.425495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.425495 (E_RNA) where: Base-Base interactions energy: -98.353 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.019 local terms energy: -115.053483 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -715.774507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.774507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.774507 (E_RNA) where: Base-Base interactions energy: -483.168 where: short stacking energy: -215.583 Base-Backbone interact. energy: 0.487 local terms energy: -233.093645 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -56.775 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -686.100751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.100751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.100751 (E_RNA) where: Base-Base interactions energy: -454.492 where: short stacking energy: -198.166 Base-Backbone interact. energy: -0.447 local terms energy: -231.161595 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -629.878318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.878318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878318 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -184.281 Base-Backbone interact. energy: -3.243 local terms energy: -230.342328 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -35.160 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -520.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116272 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -174.998 Base-Backbone interact. energy: -1.135 local terms energy: -198.338261 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690626 (E_RNA) where: Base-Base interactions energy: -319.658 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.866 local terms energy: -189.166336 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -409.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.069845 (E_RNA) where: Base-Base interactions energy: -220.715 where: short stacking energy: -125.671 Base-Backbone interact. energy: -0.503 local terms energy: -187.851742 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -368.279809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.279809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.279809 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -126.272 Base-Backbone interact. energy: 0.686 local terms energy: -160.163156 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -302.996564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.996564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996564 (E_RNA) where: Base-Base interactions energy: -154.163 where: short stacking energy: -100.634 Base-Backbone interact. energy: 0.341 local terms energy: -149.174409 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -205.287115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.287115 (E_RNA) where: Base-Base interactions energy: -83.426 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.858 local terms energy: -121.003014 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -214.908123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908123 (E_RNA) where: Base-Base interactions energy: -81.583 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.890 local terms energy: -132.434963 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -0.803 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -707.352920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.352920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.352920 (E_RNA) where: Base-Base interactions energy: -475.161 where: short stacking energy: -229.013 Base-Backbone interact. energy: -1.234 local terms energy: -230.958451 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -53.230 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -703.676040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.676040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.676040 (E_RNA) where: Base-Base interactions energy: -471.236 where: short stacking energy: -205.594 Base-Backbone interact. energy: -0.960 local terms energy: -231.480122 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -51.347 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -641.672230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.672230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.672230 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -229.846 Base-Backbone interact. energy: -0.644 local terms energy: -219.054632 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -59.849 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -535.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.322116 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -198.877 Base-Backbone interact. energy: -0.283 local terms energy: -214.209811 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -525.799189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799189 (E_RNA) where: Base-Base interactions energy: -325.360 where: short stacking energy: -162.091 Base-Backbone interact. energy: -1.051 local terms energy: -199.388971 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -36.885 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: 55 Temperature: 1.150000 Total energy: -401.052185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.052185 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -138.116 Base-Backbone interact. energy: 0.361 local terms energy: -174.376027 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -403.888855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.888855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.888855 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.229 local terms energy: -164.621220 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -18.278 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -281.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.877576 (E_RNA) where: Base-Base interactions energy: -119.004 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.615 local terms energy: -162.257818 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -225.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990238 (E_RNA) where: Base-Base interactions energy: -85.615 where: short stacking energy: -82.737 Base-Backbone interact. energy: 4.219 local terms energy: -144.594270 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: 6.143 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -243.730986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.730986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730986 (E_RNA) where: Base-Base interactions energy: -106.105 where: short stacking energy: -59.229 Base-Backbone interact. energy: -1.278 local terms energy: -136.347895 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -694.871842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.871842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.871842 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -205.168 Base-Backbone interact. energy: -0.459 local terms energy: -244.072635 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -684.135812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.135812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.135812 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -218.242 Base-Backbone interact. energy: -1.157 local terms energy: -229.243764 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -667.362001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.362001 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -212.955 Base-Backbone interact. energy: -1.410 local terms energy: -209.676876 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -554.605946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605946 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -198.769 Base-Backbone interact. energy: -1.003 local terms energy: -228.913936 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -470.922735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.922735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.922735 (E_RNA) where: Base-Base interactions energy: -270.722 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.788 local terms energy: -199.412620 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -424.943386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.943386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.943386 (E_RNA) where: Base-Base interactions energy: -251.223 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.395 local terms energy: -173.325222 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -380.238748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.238748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238748 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -121.625 Base-Backbone interact. energy: -1.265 local terms energy: -162.349747 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -17.139 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -304.918635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918635 (E_RNA) where: Base-Base interactions energy: -153.378 where: short stacking energy: -101.062 Base-Backbone interact. energy: -2.559 local terms energy: -148.982543 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -9.706 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -232.788181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.788181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.788181 (E_RNA) where: Base-Base interactions energy: -76.570 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.247 local terms energy: -155.970984 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -209.531828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.531828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.531828 (E_RNA) where: Base-Base interactions energy: -76.466 where: short stacking energy: -57.656 Base-Backbone interact. energy: -2.161 local terms energy: -130.904848 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: 10.797 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -699.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.508141 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -199.241 Base-Backbone interact. energy: -2.436 local terms energy: -225.668307 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -699.310180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.310180 (E_RNA) where: Base-Base interactions energy: -474.052 where: short stacking energy: -221.191 Base-Backbone interact. energy: -0.688 local terms energy: -224.570735 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -649.016836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.016836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.016836 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -201.896 Base-Backbone interact. energy: -0.348 local terms energy: -225.254990 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -542.322498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.322498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322498 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -180.589 Base-Backbone interact. energy: 1.357 local terms energy: -204.739681 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -47.912 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -494.648347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648347 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -151.830 Base-Backbone interact. energy: -1.392 local terms energy: -180.973173 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -29.527 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -402.086084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.086084 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.650 local terms energy: -172.547889 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -22.067 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -382.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.729322 (E_RNA) where: Base-Base interactions energy: -223.821 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.484 local terms energy: -158.424216 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -22.751 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: 57 Temperature: 1.250000 Total energy: -298.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.967040 (E_RNA) where: Base-Base interactions energy: -149.683 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.840 local terms energy: -148.443918 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -12.259 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -219.762805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.762805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.762805 (E_RNA) where: Base-Base interactions energy: -80.941 where: short stacking energy: -74.392 Base-Backbone interact. energy: 1.847 local terms energy: -140.669177 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -15.155 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -208.203121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.203121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.203121 (E_RNA) where: Base-Base interactions energy: -90.775 where: short stacking energy: -61.011 Base-Backbone interact. energy: 0.240 local terms energy: -117.668636 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -16.681 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: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -705.390988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.390988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.390988 (E_RNA) where: Base-Base interactions energy: -478.400 where: short stacking energy: -213.196 Base-Backbone interact. energy: -0.260 local terms energy: -226.730781 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -723.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.011970 (E_RNA) where: Base-Base interactions energy: -477.763 where: short stacking energy: -229.941 Base-Backbone interact. energy: -2.372 local terms energy: -242.876822 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -672.829566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.829566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.829566 (E_RNA) where: Base-Base interactions energy: -452.160 where: short stacking energy: -200.364 Base-Backbone interact. energy: -1.511 local terms energy: -219.158996 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -558.321329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.321329 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -178.812 Base-Backbone interact. energy: -1.546 local terms energy: -218.977533 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -51.432 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -532.430820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430820 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.864 local terms energy: -203.189555 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -403.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.544890 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.091 local terms energy: -149.891210 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -397.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011929 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.705 local terms energy: -167.526907 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -269.387507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.387507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.387507 (E_RNA) where: Base-Base interactions energy: -130.008 where: short stacking energy: -100.285 Base-Backbone interact. energy: 1.547 local terms energy: -140.926878 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -215.883521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883521 (E_RNA) where: Base-Base interactions energy: -94.986 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.525 local terms energy: -120.372504 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -227.147399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147399 (E_RNA) where: Base-Base interactions energy: -112.224 where: short stacking energy: -74.491 Base-Backbone interact. energy: -1.542 local terms energy: -113.381266 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -707.636309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.636309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.636309 (E_RNA) where: Base-Base interactions energy: -459.116 where: short stacking energy: -222.706 Base-Backbone interact. energy: 0.402 local terms energy: -248.922132 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -61.240 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -685.128896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.128896 (E_RNA) where: Base-Base interactions energy: -453.499 where: short stacking energy: -228.226 Base-Backbone interact. energy: -1.843 local terms energy: -229.787479 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -688.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874978 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -219.522 Base-Backbone interact. energy: -1.175 local terms energy: -212.729708 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -31.792 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.196888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196888 (E_RNA) where: Base-Base interactions energy: -361.102 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.925 local terms energy: -211.169562 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -49.306 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -553.830666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830666 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -168.348 Base-Backbone interact. energy: -1.020 local terms energy: -209.477627 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -444.414577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.414577 (E_RNA) where: Base-Base interactions energy: -265.238 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.010 local terms energy: -179.166421 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -22.530 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -369.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.957308 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -107.324 Base-Backbone interact. energy: -1.727 local terms energy: -170.406672 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -6.354 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -212.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061387 (E_RNA) where: Base-Base interactions energy: -91.061 where: short stacking energy: -82.545 Base-Backbone interact. energy: 1.389 local terms energy: -122.389465 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -222.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396326 (E_RNA) where: Base-Base interactions energy: -84.369 where: short stacking energy: -77.983 Base-Backbone interact. energy: 0.102 local terms energy: -138.128842 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -209.392968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392968 (E_RNA) where: Base-Base interactions energy: -70.610 where: short stacking energy: -69.805 Base-Backbone interact. energy: -1.701 local terms energy: -137.082508 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -714.652821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.652821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.652821 (E_RNA) where: Base-Base interactions energy: -491.871 where: short stacking energy: -236.567 Base-Backbone interact. energy: 1.077 local terms energy: -223.858833 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -67.576 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -696.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.282808 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -210.817 Base-Backbone interact. energy: -2.264 local terms energy: -233.548280 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -688.545376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.545376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.545376 (E_RNA) where: Base-Base interactions energy: -474.852 where: short stacking energy: -209.046 Base-Backbone interact. energy: -0.599 local terms energy: -213.094835 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.179243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179243 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -182.036 Base-Backbone interact. energy: -0.923 local terms energy: -201.725938 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -557.808787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.808787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808787 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.995 local terms energy: -213.543922 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -44.330 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: 60 Temperature: 1.150000 Total energy: -470.396492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.396492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.396492 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -138.218 Base-Backbone interact. energy: 7.678 local terms energy: -169.558165 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -395.629656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.629656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629656 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -128.355 Base-Backbone interact. energy: 1.416 local terms energy: -172.847812 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -265.847095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847095 (E_RNA) where: Base-Base interactions energy: -101.821 where: short stacking energy: -91.374 Base-Backbone interact. energy: 1.839 local terms energy: -165.864850 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -210.048642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.048642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.048642 (E_RNA) where: Base-Base interactions energy: -79.134 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.476 local terms energy: -130.438029 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -0.275 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -215.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.584463 (E_RNA) where: Base-Base interactions energy: -81.301 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.236 local terms energy: -134.047537 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -1.019 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -713.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.687320 (E_RNA) where: Base-Base interactions energy: -469.323 where: short stacking energy: -223.906 Base-Backbone interact. energy: -2.373 local terms energy: -241.990770 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -716.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.819916 (E_RNA) where: Base-Base interactions energy: -478.230 where: short stacking energy: -206.474 Base-Backbone interact. energy: -2.318 local terms energy: -236.271586 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -671.360557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.360557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.360557 (E_RNA) where: Base-Base interactions energy: -459.496 where: short stacking energy: -205.074 Base-Backbone interact. energy: -1.011 local terms energy: -210.854206 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -561.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983516 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.222 local terms energy: -205.359603 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -539.670235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.670235 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -177.420 Base-Backbone interact. energy: -1.327 local terms energy: -187.251193 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -40.218 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -417.125418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.125418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.125418 (E_RNA) where: Base-Base interactions energy: -233.568 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.897 local terms energy: -182.660544 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -440.464120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.464120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.464120 (E_RNA) where: Base-Base interactions energy: -279.914 where: short stacking energy: -139.544 Base-Backbone interact. energy: 1.775 local terms energy: -162.325214 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -23.765 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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -249.966851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.966851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.966851 (E_RNA) where: Base-Base interactions energy: -112.822 where: short stacking energy: -88.624 Base-Backbone interact. energy: 0.027 local terms energy: -137.172068 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -232.335342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.335342 (E_RNA) where: Base-Base interactions energy: -89.019 where: short stacking energy: -83.922 Base-Backbone interact. energy: 2.021 local terms energy: -145.337623 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -9.531 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -215.757306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.757306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.757306 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -75.481 Base-Backbone interact. energy: 13.214 local terms energy: -142.036211 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -10.730 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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -740.401771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.401771 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -235.116 Base-Backbone interact. energy: -0.212 local terms energy: -254.603412 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -692.354396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.354396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.354396 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -201.980 Base-Backbone interact. energy: 0.169 local terms energy: -234.239590 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -672.197301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.197301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.197301 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -201.133 Base-Backbone interact. energy: -0.305 local terms energy: -218.826577 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -55.292 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -594.723513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723513 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -186.234 Base-Backbone interact. energy: -1.323 local terms energy: -201.143204 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.302632 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.567 local terms energy: -213.337702 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -427.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.085077 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -134.504 Base-Backbone interact. energy: -1.498 local terms energy: -167.913958 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.411 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -403.883510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.883510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.883510 (E_RNA) where: Base-Base interactions energy: -237.384 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.743 local terms energy: -165.755942 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -290.017318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.017318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.017318 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -75.413 Base-Backbone interact. energy: 1.127 local terms energy: -155.267765 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -228.394922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.394922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394922 (E_RNA) where: Base-Base interactions energy: -87.163 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.967 local terms energy: -140.264773 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -215.381757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381757 (E_RNA) where: Base-Base interactions energy: -68.190 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.246 local terms energy: -146.945392 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: 3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -730.545348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.545348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.545348 (E_RNA) where: Base-Base interactions energy: -491.564 where: short stacking energy: -232.136 Base-Backbone interact. energy: -0.108 local terms energy: -238.872719 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -32.673 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -685.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.900422 (E_RNA) where: Base-Base interactions energy: -457.781 where: short stacking energy: -217.319 Base-Backbone interact. energy: -0.643 local terms energy: -227.477069 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -56.268 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -667.144660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.144660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.144660 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -182.659 Base-Backbone interact. energy: -2.834 local terms energy: -212.881071 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -605.836487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836487 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -178.876 Base-Backbone interact. energy: 0.554 local terms energy: -206.435991 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.243 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -561.600340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600340 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -197.994 Base-Backbone interact. energy: -0.677 local terms energy: -208.410056 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -435.785336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.785336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785336 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.679 local terms energy: -174.662161 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -28.454 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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -410.815623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.815623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815623 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.366 local terms energy: -174.036236 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -319.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604388 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.571 local terms energy: -164.701869 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.195 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -219.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167253 (E_RNA) where: Base-Base interactions energy: -58.942 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.919 local terms energy: -159.307015 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -218.512979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.512979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.512979 (E_RNA) where: Base-Base interactions energy: -77.972 where: short stacking energy: -73.164 Base-Backbone interact. energy: -1.355 local terms energy: -139.185715 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -719.237464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.237464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.237464 (E_RNA) where: Base-Base interactions energy: -483.085 where: short stacking energy: -225.526 Base-Backbone interact. energy: -0.963 local terms energy: -235.189395 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -64.803 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -689.983465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.983465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.983465 (E_RNA) where: Base-Base interactions energy: -466.819 where: short stacking energy: -212.196 Base-Backbone interact. energy: -1.385 local terms energy: -221.779869 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -674.636457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.636457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.636457 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -188.979 Base-Backbone interact. energy: -3.450 local terms energy: -227.594948 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -53.163 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -605.470223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470223 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -187.557 Base-Backbone interact. energy: 0.643 local terms energy: -218.504401 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -524.806293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806293 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.254 local terms energy: -193.447684 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -44.218 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -459.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.341363 (E_RNA) where: Base-Base interactions energy: -275.832 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.527 local terms energy: -184.036296 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -400.833235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.833235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.833235 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.964 local terms energy: -171.325129 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -311.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.057816 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.754 local terms energy: -159.154467 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -221.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.074539 (E_RNA) where: Base-Base interactions energy: -83.585 where: short stacking energy: -71.870 Base-Backbone interact. energy: -1.150 local terms energy: -136.339497 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -211.628644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.628644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.628644 (E_RNA) where: Base-Base interactions energy: -76.478 where: short stacking energy: -75.668 Base-Backbone interact. energy: -0.312 local terms energy: -134.838633 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -722.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.937640 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -243.795 Base-Backbone interact. energy: -0.800 local terms energy: -252.473220 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -694.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.139637 (E_RNA) where: Base-Base interactions energy: -472.156 where: short stacking energy: -227.280 Base-Backbone interact. energy: -1.578 local terms energy: -220.406211 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -57.227 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -666.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.669015 (E_RNA) where: Base-Base interactions energy: -454.673 where: short stacking energy: -197.850 Base-Backbone interact. energy: -1.644 local terms energy: -210.352937 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -603.824198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824198 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.464 local terms energy: -206.836767 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -544.280400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280400 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -167.235 Base-Backbone interact. energy: 1.476 local terms energy: -201.280579 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -490.629454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.629454 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -149.565 Base-Backbone interact. energy: 0.219 local terms energy: -178.882081 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -385.258550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.258550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.258550 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.143 local terms energy: -161.529715 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -326.704204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704204 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -104.253 Base-Backbone interact. energy: -4.277 local terms energy: -147.798865 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -221.089490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089490 (E_RNA) where: Base-Base interactions energy: -89.209 where: short stacking energy: -85.759 Base-Backbone interact. energy: -1.048 local terms energy: -130.832748 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -209.815181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.815181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.815181 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -70.796 Base-Backbone interact. energy: 0.229 local terms energy: -137.650278 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: 0.769 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: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -731.119273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.119273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.119273 (E_RNA) where: Base-Base interactions energy: -489.733 where: short stacking energy: -240.286 Base-Backbone interact. energy: -0.952 local terms energy: -240.434744 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -62.627 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: 66 Temperature: 0.950000 Total energy: -709.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.283711 (E_RNA) where: Base-Base interactions energy: -470.184 where: short stacking energy: -209.907 Base-Backbone interact. energy: -1.197 local terms energy: -237.901972 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -54.468 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -666.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.435982 (E_RNA) where: Base-Base interactions energy: -455.693 where: short stacking energy: -183.172 Base-Backbone interact. energy: -1.731 local terms energy: -209.011697 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.149601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149601 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.386 local terms energy: -200.684948 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -42.193 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -521.952225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952225 (E_RNA) where: Base-Base interactions energy: -334.971 where: short stacking energy: -172.412 Base-Backbone interact. energy: 1.352 local terms energy: -188.333128 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -510.751841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.751841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.751841 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.084 local terms energy: -181.555345 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.690 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -383.116966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.116966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.116966 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.360 local terms energy: -171.304266 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -348.513518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.513518 (E_RNA) where: Base-Base interactions energy: -191.217 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.558 local terms energy: -156.738213 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -226.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.796446 (E_RNA) where: Base-Base interactions energy: -104.032 where: short stacking energy: -73.100 Base-Backbone interact. energy: -1.871 local terms energy: -120.892730 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.526 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -213.696248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.696248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.696248 (E_RNA) where: Base-Base interactions energy: -102.585 where: short stacking energy: -66.402 Base-Backbone interact. energy: 0.614 local terms energy: -111.726104 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 3.305 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -716.602563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.602563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.602563 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -232.400 Base-Backbone interact. energy: -0.671 local terms energy: -240.845238 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -64.544 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -693.145727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.145727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.145727 (E_RNA) where: Base-Base interactions energy: -461.898 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.894 local terms energy: -230.354093 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -674.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.481802 (E_RNA) where: Base-Base interactions energy: -460.778 where: short stacking energy: -201.262 Base-Backbone interact. energy: -1.080 local terms energy: -212.623389 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -602.443183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443183 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -196.087 Base-Backbone interact. energy: -2.155 local terms energy: -204.770883 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -490.121880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121880 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -160.778 Base-Backbone interact. energy: -1.013 local terms energy: -195.323431 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -38.914 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -452.917781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.917781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917781 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -128.300 Base-Backbone interact. energy: -1.391 local terms energy: -165.497965 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -405.300121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.300121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.300121 (E_RNA) where: Base-Base interactions energy: -228.607 where: short stacking energy: -129.304 Base-Backbone interact. energy: -1.319 local terms energy: -175.374684 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -25.231 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: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -382.498835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.498835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498835 (E_RNA) where: Base-Base interactions energy: -204.359 where: short stacking energy: -135.888 Base-Backbone interact. energy: -1.656 local terms energy: -176.483920 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -252.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.311374 (E_RNA) where: Base-Base interactions energy: -105.925 where: short stacking energy: -73.800 Base-Backbone interact. energy: -2.638 local terms energy: -143.748583 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -288.949656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.949656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.949656 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -82.910 Base-Backbone interact. energy: -1.710 local terms energy: -119.191461 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -733.124949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.124949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.124949 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -236.480 Base-Backbone interact. energy: -1.012 local terms energy: -240.024101 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -695.855455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.855455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.855455 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -225.148 Base-Backbone interact. energy: -1.164 local terms energy: -228.768717 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -60.524 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -653.855251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.855251 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -190.397 Base-Backbone interact. energy: -1.136 local terms energy: -216.175908 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -32.150 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.678611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678611 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -167.505 Base-Backbone interact. energy: -2.475 local terms energy: -206.692069 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -501.218593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.218593 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.823 local terms energy: -191.154259 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -473.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417641 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -145.594 Base-Backbone interact. energy: 0.378 local terms energy: -175.623970 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -451.439746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.439746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439746 (E_RNA) where: Base-Base interactions energy: -270.324 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.674 local terms energy: -180.441735 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -336.402904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.402904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402904 (E_RNA) where: Base-Base interactions energy: -194.178 where: short stacking energy: -92.295 Base-Backbone interact. energy: -1.100 local terms energy: -141.124575 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -11.311 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -306.011348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011348 (E_RNA) where: Base-Base interactions energy: -154.800 where: short stacking energy: -94.872 Base-Backbone interact. energy: -1.921 local terms energy: -149.290549 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -20.494 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -201.579117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.579117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.579117 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -72.720 Base-Backbone interact. energy: 1.905 local terms energy: -122.616769 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -17.097 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -730.333052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.333052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.333052 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.587 local terms energy: -241.481196 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -696.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.201062 (E_RNA) where: Base-Base interactions energy: -471.390 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.290 local terms energy: -224.520674 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -27.431 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -678.176540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.176540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.176540 (E_RNA) where: Base-Base interactions energy: -454.445 where: short stacking energy: -196.327 Base-Backbone interact. energy: -0.673 local terms energy: -223.058996 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -606.809193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.809193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809193 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -174.186 Base-Backbone interact. energy: -2.695 local terms energy: -220.684043 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -28.633 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -489.048476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048476 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.619 local terms energy: -193.215908 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -472.266437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.266437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.266437 (E_RNA) where: Base-Base interactions energy: -293.257 where: short stacking energy: -160.287 Base-Backbone interact. energy: -1.355 local terms energy: -177.654847 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -425.103602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103602 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -124.727 Base-Backbone interact. energy: 1.370 local terms energy: -174.061283 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -319.974438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.974438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.974438 (E_RNA) where: Base-Base interactions energy: -180.582 where: short stacking energy: -91.355 Base-Backbone interact. energy: -1.016 local terms energy: -138.375959 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -328.587961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.587961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.587961 (E_RNA) where: Base-Base interactions energy: -167.890 where: short stacking energy: -103.246 Base-Backbone interact. energy: 0.520 local terms energy: -161.218278 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -216.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.573944 (E_RNA) where: Base-Base interactions energy: -88.124 where: short stacking energy: -72.429 Base-Backbone interact. energy: 1.528 local terms energy: -129.978047 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: 5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -737.741908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.741908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.741908 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -226.755 Base-Backbone interact. energy: -2.632 local terms energy: -257.321359 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -36.917 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -686.850312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.850312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.850312 (E_RNA) where: Base-Base interactions energy: -460.270 where: short stacking energy: -200.758 Base-Backbone interact. energy: -1.122 local terms energy: -225.458587 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -667.396054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.396054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.396054 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -204.568 Base-Backbone interact. energy: -1.683 local terms energy: -218.901282 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -608.121585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121585 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -203.085 Base-Backbone interact. energy: 0.540 local terms energy: -209.985982 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -451.884472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.884472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.884472 (E_RNA) where: Base-Base interactions energy: -277.702 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.407 local terms energy: -173.774671 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -475.913256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.913256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.913256 (E_RNA) where: Base-Base interactions energy: -286.073 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.602 local terms energy: -189.239067 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -31.070 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -420.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.191261 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -133.460 Base-Backbone interact. energy: -1.125 local terms energy: -160.258294 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -337.316435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.316435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.316435 (E_RNA) where: Base-Base interactions energy: -176.419 where: short stacking energy: -102.193 Base-Backbone interact. energy: 1.286 local terms energy: -162.183897 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -285.912379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.912379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912379 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -81.701 Base-Backbone interact. energy: 0.972 local terms energy: -140.883332 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -225.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.606379 (E_RNA) where: Base-Base interactions energy: -91.806 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.178 local terms energy: -133.622000 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -735.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.538334 (E_RNA) where: Base-Base interactions energy: -492.802 where: short stacking energy: -239.334 Base-Backbone interact. energy: -0.813 local terms energy: -241.924111 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -721.704480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.704480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.704480 (E_RNA) where: Base-Base interactions energy: -496.011 where: short stacking energy: -219.730 Base-Backbone interact. energy: -1.227 local terms energy: -224.466749 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -59.659 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -667.652039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.652039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.652039 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -193.794 Base-Backbone interact. energy: 0.051 local terms energy: -226.049914 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -56.129 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -610.484306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484306 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -180.469 Base-Backbone interact. energy: 0.041 local terms energy: -221.627126 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -50.099 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -489.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703038 (E_RNA) where: Base-Base interactions energy: -287.809 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.747 local terms energy: -201.146335 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -466.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.267012 (E_RNA) where: Base-Base interactions energy: -286.706 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.491 local terms energy: -179.069718 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -36.078 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: 71 Temperature: 1.200000 Total energy: -413.555706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.555706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.555706 (E_RNA) where: Base-Base interactions energy: -236.820 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.043 local terms energy: -176.692397 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -291.105290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.105290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.105290 (E_RNA) where: Base-Base interactions energy: -164.214 where: short stacking energy: -84.898 Base-Backbone interact. energy: -1.307 local terms energy: -125.584306 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -368.754847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754847 (E_RNA) where: Base-Base interactions energy: -205.884 where: short stacking energy: -107.267 Base-Backbone interact. energy: -1.717 local terms energy: -161.153347 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -198.623168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.623168 (E_RNA) where: Base-Base interactions energy: -74.375 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.409 local terms energy: -123.838849 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 2.697 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -741.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813726 (E_RNA) where: Base-Base interactions energy: -500.609 where: short stacking energy: -239.305 Base-Backbone interact. energy: -0.982 local terms energy: -240.222469 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -724.464517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.464517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.464517 (E_RNA) where: Base-Base interactions energy: -486.660 where: short stacking energy: -242.357 Base-Backbone interact. energy: -0.243 local terms energy: -237.561401 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -623.688808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.688808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.688808 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -191.535 Base-Backbone interact. energy: -1.664 local terms energy: -213.857791 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -662.491879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.491879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.491879 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -193.208 Base-Backbone interact. energy: -1.536 local terms energy: -214.072467 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -49.679 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -530.860047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860047 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -154.304 Base-Backbone interact. energy: -1.340 local terms energy: -179.571038 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -464.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.470006 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.726 local terms energy: -177.484643 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -408.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.818569 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -131.306 Base-Backbone interact. energy: 1.515 local terms energy: -164.373239 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -392.772870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.772870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772870 (E_RNA) where: Base-Base interactions energy: -222.164 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.798 local terms energy: -169.811295 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -27.982 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -363.896014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896014 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.636 local terms energy: -152.575363 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -19.118 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -198.667348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.667348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.667348 (E_RNA) where: Base-Base interactions energy: -87.547 where: short stacking energy: -72.720 Base-Backbone interact. energy: 0.472 local terms energy: -111.592427 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: 2.864 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -734.557055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.557055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.557055 (E_RNA) where: Base-Base interactions energy: -499.024 where: short stacking energy: -229.913 Base-Backbone interact. energy: -1.404 local terms energy: -234.128899 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -62.911 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -708.898563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898563 (E_RNA) where: Base-Base interactions energy: -471.932 where: short stacking energy: -218.603 Base-Backbone interact. energy: 0.797 local terms energy: -237.763875 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -62.856 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -641.763638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.763638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.763638 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -207.073 Base-Backbone interact. energy: -0.669 local terms energy: -211.381339 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -644.634106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.634106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.634106 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -179.592 Base-Backbone interact. energy: -2.560 local terms energy: -206.191779 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -47.726 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -541.858637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858637 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -162.101 Base-Backbone interact. energy: 1.692 local terms energy: -186.701613 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -484.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.962334 (E_RNA) where: Base-Base interactions energy: -314.407 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.367 local terms energy: -170.188939 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -36.061 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -393.131387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.131387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.131387 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.157 local terms energy: -157.887569 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -395.697821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697821 (E_RNA) where: Base-Base interactions energy: -213.614 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.379 local terms energy: -181.705063 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -25.740 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -341.240889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.240889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240889 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -102.172 Base-Backbone interact. energy: -2.305 local terms energy: -149.064144 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -179.454408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.454408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.454408 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.843 local terms energy: -120.113643 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: 10.191 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -747.199763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.199763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.199763 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -225.996 Base-Backbone interact. energy: -2.064 local terms energy: -244.674883 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -61.047 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -726.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.642145 (E_RNA) where: Base-Base interactions energy: -483.843 where: short stacking energy: -223.278 Base-Backbone interact. energy: -0.525 local terms energy: -242.274121 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -680.708258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.708258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.708258 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -190.409 Base-Backbone interact. energy: -2.880 local terms energy: -215.584103 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -52.033 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -673.288062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.288062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.288062 (E_RNA) where: Base-Base interactions energy: -462.865 where: short stacking energy: -211.010 Base-Backbone interact. energy: 1.792 local terms energy: -212.214652 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -522.804348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804348 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.912 local terms energy: -192.199509 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -484.708773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708773 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.178 local terms energy: -193.032860 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -424.328014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.328014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.328014 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -138.154 Base-Backbone interact. energy: 0.851 local terms energy: -164.108707 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -383.621126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621126 (E_RNA) where: Base-Base interactions energy: -216.272 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.225 local terms energy: -167.124533 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -219.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.302015 (E_RNA) where: Base-Base interactions energy: -92.923 where: short stacking energy: -74.137 Base-Backbone interact. energy: 0.168 local terms energy: -126.546882 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -310.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753884 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.549 local terms energy: -152.180257 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -732.080105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.080105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.080105 (E_RNA) where: Base-Base interactions energy: -500.274 where: short stacking energy: -239.309 Base-Backbone interact. energy: 0.791 local terms energy: -232.597207 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -716.846071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.846071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.846071 (E_RNA) where: Base-Base interactions energy: -492.566 where: short stacking energy: -233.540 Base-Backbone interact. energy: -1.531 local terms energy: -222.748965 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -669.272612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.272612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.272612 (E_RNA) where: Base-Base interactions energy: -465.329 where: short stacking energy: -195.411 Base-Backbone interact. energy: -0.606 local terms energy: -203.337661 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -45.411 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -708.535236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.535236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.535236 (E_RNA) where: Base-Base interactions energy: -470.930 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.408 local terms energy: -237.197075 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -36.897 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673743 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.913 local terms energy: -211.412726 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -466.924897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924897 (E_RNA) where: Base-Base interactions energy: -258.750 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.906 local terms energy: -207.268542 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -37.037 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -437.565029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.565029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.565029 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -146.145 Base-Backbone interact. energy: -1.031 local terms energy: -169.665219 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -334.153388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.153388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.153388 (E_RNA) where: Base-Base interactions energy: -188.887 where: short stacking energy: -103.187 Base-Backbone interact. energy: 0.297 local terms energy: -145.562550 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -245.427749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.427749 (E_RNA) where: Base-Base interactions energy: -118.706 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.090 local terms energy: -126.632339 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -304.083463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083463 (E_RNA) where: Base-Base interactions energy: -166.243 where: short stacking energy: -98.105 Base-Backbone interact. energy: 2.908 local terms energy: -140.748266 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -12.257 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -748.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.169636 (E_RNA) where: Base-Base interactions energy: -509.874 where: short stacking energy: -232.729 Base-Backbone interact. energy: -1.797 local terms energy: -236.498435 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -68.129 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -700.847779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.847779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.847779 (E_RNA) where: Base-Base interactions energy: -477.890 where: short stacking energy: -222.374 Base-Backbone interact. energy: 0.146 local terms energy: -223.103076 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -718.420601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.420601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.420601 (E_RNA) where: Base-Base interactions energy: -492.497 where: short stacking energy: -227.923 Base-Backbone interact. energy: -0.872 local terms energy: -225.051988 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -64.719 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -675.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.607692 (E_RNA) where: Base-Base interactions energy: -451.068 where: short stacking energy: -186.700 Base-Backbone interact. energy: -1.316 local terms energy: -223.224177 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -29.970 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -539.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497618 (E_RNA) where: Base-Base interactions energy: -338.868 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.252 local terms energy: -200.377085 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.165 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -485.665525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.665525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.665525 (E_RNA) where: Base-Base interactions energy: -289.378 where: short stacking energy: -153.575 Base-Backbone interact. energy: 1.462 local terms energy: -197.748846 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -43.400 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -459.155600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.155600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.155600 (E_RNA) where: Base-Base interactions energy: -272.956 where: short stacking energy: -158.183 Base-Backbone interact. energy: -1.532 local terms energy: -184.666957 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -344.938559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938559 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -104.217 Base-Backbone interact. energy: -0.122 local terms energy: -145.078315 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -271.207172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.207172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.207172 (E_RNA) where: Base-Base interactions energy: -145.896 where: short stacking energy: -78.475 Base-Backbone interact. energy: -1.864 local terms energy: -123.447241 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -15.950 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -286.789625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.789625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.789625 (E_RNA) where: Base-Base interactions energy: -139.049 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.339 local terms energy: -147.401863 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -3.352 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -750.313828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.313828 (E_RNA) where: Base-Base interactions energy: -515.887 where: short stacking energy: -243.921 Base-Backbone interact. energy: -1.406 local terms energy: -233.020628 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -734.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.505322 (E_RNA) where: Base-Base interactions energy: -499.237 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.604 local terms energy: -234.664305 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.636 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -701.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.489706 (E_RNA) where: Base-Base interactions energy: -463.550 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.281 local terms energy: -237.658244 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -63.494 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -670.679696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.679696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.679696 (E_RNA) where: Base-Base interactions energy: -465.342 where: short stacking energy: -206.192 Base-Backbone interact. energy: -0.488 local terms energy: -204.849539 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -520.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062135 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -162.687 Base-Backbone interact. energy: -1.584 local terms energy: -206.022734 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -489.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553647 (E_RNA) where: Base-Base interactions energy: -301.962 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.591 local terms energy: -187.000817 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -486.227371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227371 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -160.987 Base-Backbone interact. energy: -1.208 local terms energy: -171.946479 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -40.284 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -293.789445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.789445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789445 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -106.572 Base-Backbone interact. energy: -1.473 local terms energy: -134.146362 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -14.075 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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -333.151117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.151117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.151117 (E_RNA) where: Base-Base interactions energy: -192.553 where: short stacking energy: -111.787 Base-Backbone interact. energy: 0.931 local terms energy: -141.529861 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -286.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.630803 (E_RNA) where: Base-Base interactions energy: -145.455 where: short stacking energy: -78.535 Base-Backbone interact. energy: 2.916 local terms energy: -144.092486 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -745.923518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.923518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.923518 (E_RNA) where: Base-Base interactions energy: -502.981 where: short stacking energy: -243.237 Base-Backbone interact. energy: -2.325 local terms energy: -240.616854 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -74.995 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -718.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.279512 (E_RNA) where: Base-Base interactions energy: -485.441 where: short stacking energy: -231.261 Base-Backbone interact. energy: -0.673 local terms energy: -232.165435 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -711.719655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.719655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.719655 (E_RNA) where: Base-Base interactions energy: -467.359 where: short stacking energy: -209.441 Base-Backbone interact. energy: -0.383 local terms energy: -243.978257 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -641.956831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.956831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.956831 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.908 local terms energy: -216.852511 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -490.441193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441193 (E_RNA) where: Base-Base interactions energy: -297.870 where: short stacking energy: -146.874 Base-Backbone interact. energy: -0.514 local terms energy: -192.056975 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -434.543310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543310 (E_RNA) where: Base-Base interactions energy: -282.462 where: short stacking energy: -135.367 Base-Backbone interact. energy: -1.108 local terms energy: -150.973138 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -491.576268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.576268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.576268 (E_RNA) where: Base-Base interactions energy: -310.563 where: short stacking energy: -155.533 Base-Backbone interact. energy: 0.270 local terms energy: -181.282913 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -326.211219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211219 (E_RNA) where: Base-Base interactions energy: -184.491 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.774 local terms energy: -140.946818 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -340.290549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.290549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.290549 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -100.171 Base-Backbone interact. energy: 0.556 local terms energy: -157.462719 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -286.775169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.775169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.775169 (E_RNA) where: Base-Base interactions energy: -157.648 where: short stacking energy: -85.745 Base-Backbone interact. energy: 2.031 local terms energy: -131.158080 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -741.932939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.932939 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -233.812 Base-Backbone interact. energy: -0.778 local terms energy: -243.663668 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -70.005 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -710.021496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.021496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.021496 (E_RNA) where: Base-Base interactions energy: -494.296 where: short stacking energy: -233.084 Base-Backbone interact. energy: 1.822 local terms energy: -217.547020 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -690.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.948937 (E_RNA) where: Base-Base interactions energy: -463.293 where: short stacking energy: -217.437 Base-Backbone interact. energy: 1.056 local terms energy: -228.711774 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -61.516 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -650.297929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.297929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.297929 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -189.118 Base-Backbone interact. energy: 2.165 local terms energy: -210.274709 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -33.851 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -470.997433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.997433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997433 (E_RNA) where: Base-Base interactions energy: -275.557 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.109 local terms energy: -195.331785 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -528.814242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814242 (E_RNA) where: Base-Base interactions energy: -328.375 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.832 local terms energy: -199.607286 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -418.507446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.507446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.507446 (E_RNA) where: Base-Base interactions energy: -246.209 where: short stacking energy: -133.541 Base-Backbone interact. energy: -2.326 local terms energy: -169.972569 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -15.897 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -363.814689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814689 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.475 local terms energy: -163.196672 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -394.316762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316762 (E_RNA) where: Base-Base interactions energy: -232.197 where: short stacking energy: -121.609 Base-Backbone interact. energy: 3.244 local terms energy: -165.363565 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -200.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.694475 (E_RNA) where: Base-Base interactions energy: -78.175 where: short stacking energy: -71.424 Base-Backbone interact. energy: -1.045 local terms energy: -121.474071 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -22.282 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -748.716645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.716645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.716645 (E_RNA) where: Base-Base interactions energy: -508.406 where: short stacking energy: -227.251 Base-Backbone interact. energy: -0.656 local terms energy: -239.654308 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -689.104666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104666 (E_RNA) where: Base-Base interactions energy: -452.982 where: short stacking energy: -213.155 Base-Backbone interact. energy: -0.650 local terms energy: -235.472945 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -60.737 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -677.082204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.082204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.082204 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -212.033 Base-Backbone interact. energy: -1.376 local terms energy: -234.467157 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -662.775589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.775589 (E_RNA) where: Base-Base interactions energy: -456.899 where: short stacking energy: -188.714 Base-Backbone interact. energy: -2.049 local terms energy: -203.826911 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -53.233 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -535.900456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.900456 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.960 local terms energy: -195.274394 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -497.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976384 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.889 local terms energy: -199.990462 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -408.630102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.630102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.630102 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.147 local terms energy: -177.617481 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -380.588572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.588572 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.538 local terms energy: -150.319734 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -308.732156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.732156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.732156 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.688 local terms energy: -151.537090 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -202.940219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.940219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.940219 (E_RNA) where: Base-Base interactions energy: -68.439 where: short stacking energy: -62.072 Base-Backbone interact. energy: 1.313 local terms energy: -135.814544 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: 9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -755.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.263574 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -245.069 Base-Backbone interact. energy: -2.496 local terms energy: -240.019015 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -70.463 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -700.552717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.552717 (E_RNA) where: Base-Base interactions energy: -459.948 where: short stacking energy: -228.437 Base-Backbone interact. energy: -1.777 local terms energy: -238.827726 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -681.707580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.707580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.707580 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -205.494 Base-Backbone interact. energy: -1.096 local terms energy: -220.151696 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -29.579 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -664.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.848340 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -193.407 Base-Backbone interact. energy: 1.524 local terms energy: -207.927491 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -525.466906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.466906 (E_RNA) where: Base-Base interactions energy: -319.331 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.545 local terms energy: -205.590928 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -42.245 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -480.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346862 (E_RNA) where: Base-Base interactions energy: -294.024 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.010 local terms energy: -186.312809 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -24.807 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -389.771889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771889 (E_RNA) where: Base-Base interactions energy: -228.890 where: short stacking energy: -132.597 Base-Backbone interact. energy: -1.808 local terms energy: -159.073907 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -379.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.157435 (E_RNA) where: Base-Base interactions energy: -239.675 where: short stacking energy: -120.660 Base-Backbone interact. energy: 4.389 local terms energy: -143.872001 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -14.510 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -311.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.557461 (E_RNA) where: Base-Base interactions energy: -164.918 where: short stacking energy: -110.081 Base-Backbone interact. energy: 3.477 local terms energy: -150.116530 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -220.663052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.663052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663052 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.454 local terms energy: -125.019425 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -2.671 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: 82 Temperature: 0.900000 Total energy: -766.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.461003 (E_RNA) where: Base-Base interactions energy: -514.139 where: short stacking energy: -236.979 Base-Backbone interact. energy: 0.384 local terms energy: -252.705412 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -714.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.878013 (E_RNA) where: Base-Base interactions energy: -477.701 where: short stacking energy: -213.935 Base-Backbone interact. energy: -0.637 local terms energy: -236.539811 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -675.981278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.981278 (E_RNA) where: Base-Base interactions energy: -475.534 where: short stacking energy: -211.618 Base-Backbone interact. energy: -0.784 local terms energy: -199.663370 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -684.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.103928 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -209.197 Base-Backbone interact. energy: -2.368 local terms energy: -231.016314 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -529.425066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.425066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425066 (E_RNA) where: Base-Base interactions energy: -340.477 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.415 local terms energy: -188.533224 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -466.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.339193 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.885 local terms energy: -170.455398 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -382.879838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.879838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.879838 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -121.324 Base-Backbone interact. energy: 1.382 local terms energy: -158.787293 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.426 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -416.110917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.110917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.110917 (E_RNA) where: Base-Base interactions energy: -252.218 where: short stacking energy: -126.046 Base-Backbone interact. energy: -1.938 local terms energy: -161.955053 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -219.230424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230424 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -80.343 Base-Backbone interact. energy: 0.433 local terms energy: -127.325284 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -285.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.165127 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -86.095 Base-Backbone interact. energy: 1.994 local terms energy: -137.892303 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -6.761 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: 83 Temperature: 0.900000 Total energy: -754.229131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.229131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.229131 (E_RNA) where: Base-Base interactions energy: -502.221 where: short stacking energy: -231.186 Base-Backbone interact. energy: -1.181 local terms energy: -250.827883 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -55.890 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -65.550 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -720.545354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.545354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.545354 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -236.607 Base-Backbone interact. energy: -0.267 local terms energy: -243.581285 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -697.747620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.747620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.747620 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -203.525 Base-Backbone interact. energy: -0.516 local terms energy: -217.800895 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -629.404495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.404495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.404495 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -203.892 Base-Backbone interact. energy: -0.861 local terms energy: -200.401470 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -541.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260068 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.663 local terms energy: -209.033234 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -39.423 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -482.933066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933066 (E_RNA) where: Base-Base interactions energy: -279.121 where: short stacking energy: -145.575 Base-Backbone interact. energy: -2.460 local terms energy: -201.352574 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -409.110957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.110957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.110957 (E_RNA) where: Base-Base interactions energy: -226.285 where: short stacking energy: -113.736 Base-Backbone interact. energy: -1.391 local terms energy: -181.434266 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -12.468 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -436.970269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.970269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970269 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -123.574 Base-Backbone interact. energy: 0.103 local terms energy: -180.816783 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -227.465483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465483 (E_RNA) where: Base-Base interactions energy: -95.974 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.586 local terms energy: -130.904812 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -262.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.218955 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.627 local terms energy: -122.384461 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -2.203 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: 84 Temperature: 0.900000 Total energy: -746.916667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.916667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.916667 (E_RNA) where: Base-Base interactions energy: -508.486 where: short stacking energy: -221.703 Base-Backbone interact. energy: -1.819 local terms energy: -236.611499 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -709.425846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.425846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.425846 (E_RNA) where: Base-Base interactions energy: -477.909 where: short stacking energy: -229.703 Base-Backbone interact. energy: -1.231 local terms energy: -230.285656 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -30.203 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -711.164927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.164927 (E_RNA) where: Base-Base interactions energy: -486.332 where: short stacking energy: -208.711 Base-Backbone interact. energy: -3.562 local terms energy: -221.270961 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -55.811 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -636.394009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.394009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.394009 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -213.449 Base-Backbone interact. energy: -0.168 local terms energy: -217.895281 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -547.445690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445690 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -179.618 Base-Backbone interact. energy: -1.647 local terms energy: -220.053886 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -474.090427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.090427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.090427 (E_RNA) where: Base-Base interactions energy: -285.256 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.388 local terms energy: -188.447193 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -463.783096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.783096 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -151.464 Base-Backbone interact. energy: 0.983 local terms energy: -196.354966 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -363.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404199 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -115.337 Base-Backbone interact. energy: 0.070 local terms energy: -164.907210 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -18.020 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -288.037756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037756 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -83.005 Base-Backbone interact. energy: 2.592 local terms energy: -131.642568 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: 0.334 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -233.685887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.685887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.685887 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.161 local terms energy: -136.005900 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -759.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.169199 (E_RNA) where: Base-Base interactions energy: -521.189 where: short stacking energy: -245.617 Base-Backbone interact. energy: -2.290 local terms energy: -235.690043 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -715.151716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.151716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.151716 (E_RNA) where: Base-Base interactions energy: -489.264 where: short stacking energy: -185.778 Base-Backbone interact. energy: -2.026 local terms energy: -223.861425 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -703.317892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.317892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.317892 (E_RNA) where: Base-Base interactions energy: -463.489 where: short stacking energy: -231.205 Base-Backbone interact. energy: -0.366 local terms energy: -239.462629 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -67.314 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -633.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397926 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -207.905 Base-Backbone interact. energy: -0.011 local terms energy: -212.418445 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -552.096365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.096365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096365 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -211.433 Base-Backbone interact. energy: -0.067 local terms energy: -190.399196 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -20.890 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -428.488021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.488021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.488021 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.745 local terms energy: -175.088570 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -28.050 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -447.280927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.280927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.280927 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.728 local terms energy: -178.812082 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -404.731967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.731967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731967 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.435 local terms energy: -155.714443 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -334.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.991251 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -104.377 Base-Backbone interact. energy: -0.466 local terms energy: -153.188031 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -214.883912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.883912 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.509 local terms energy: -140.389123 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -1.136 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -763.655114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.655114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.655114 (E_RNA) where: Base-Base interactions energy: -513.338 where: short stacking energy: -236.922 Base-Backbone interact. energy: -0.531 local terms energy: -249.785374 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -727.455781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.455781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.455781 (E_RNA) where: Base-Base interactions energy: -507.583 where: short stacking energy: -197.218 Base-Backbone interact. energy: -2.128 local terms energy: -217.745154 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -697.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.247593 (E_RNA) where: Base-Base interactions energy: -469.999 where: short stacking energy: -238.455 Base-Backbone interact. energy: 0.078 local terms energy: -227.325940 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -35.970 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: 86 Temperature: 1.050000 Total energy: -630.323928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.323928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.323928 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -205.072 Base-Backbone interact. energy: -1.487 local terms energy: -211.403423 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -532.540131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540131 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.059 local terms energy: -202.253990 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -303.526068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.526068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526068 (E_RNA) where: Base-Base interactions energy: -140.766 where: short stacking energy: -90.477 Base-Backbone interact. energy: -1.775 local terms energy: -160.984785 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -443.752541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.752541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.752541 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.961 local terms energy: -170.193060 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -380.561063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561063 (E_RNA) where: Base-Base interactions energy: -219.133 where: short stacking energy: -110.726 Base-Backbone interact. energy: -1.480 local terms energy: -159.948366 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -380.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.009895 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.498 local terms energy: -155.526689 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -223.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.489422 (E_RNA) where: Base-Base interactions energy: -98.920 where: short stacking energy: -75.444 Base-Backbone interact. energy: 0.200 local terms energy: -124.769425 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -753.596464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.596464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.596464 (E_RNA) where: Base-Base interactions energy: -515.135 where: short stacking energy: -235.317 Base-Backbone interact. energy: -0.567 local terms energy: -237.894240 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -745.253736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.253736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.253736 (E_RNA) where: Base-Base interactions energy: -513.465 where: short stacking energy: -221.451 Base-Backbone interact. energy: -1.225 local terms energy: -230.564154 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -58.426 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -681.141871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.141871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.141871 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -203.763 Base-Backbone interact. energy: -0.522 local terms energy: -231.263275 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -611.751277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751277 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -209.895 Base-Backbone interact. energy: -1.521 local terms energy: -211.351770 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -30.920 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -539.366170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.366170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366170 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -175.234 Base-Backbone interact. energy: 0.173 local terms energy: -205.890033 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -442.389767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389767 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.492 local terms energy: -175.572614 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -24.603 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -271.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.532727 (E_RNA) where: Base-Base interactions energy: -113.203 where: short stacking energy: -80.739 Base-Backbone interact. energy: -1.259 local terms energy: -157.070364 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -389.571108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571108 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -120.076 Base-Backbone interact. energy: -1.913 local terms energy: -166.213096 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -333.779900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.779900 (E_RNA) where: Base-Base interactions energy: -192.269 where: short stacking energy: -103.386 Base-Backbone interact. energy: -1.005 local terms energy: -140.505774 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -21.927 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -207.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494073 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.791 local terms energy: -124.190676 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: 6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -759.418781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.418781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.418781 (E_RNA) where: Base-Base interactions energy: -503.416 where: short stacking energy: -239.840 Base-Backbone interact. energy: -1.456 local terms energy: -254.547315 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -705.249626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.249626 (E_RNA) where: Base-Base interactions energy: -487.738 where: short stacking energy: -208.926 Base-Backbone interact. energy: -0.093 local terms energy: -217.418118 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -51.226 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -692.932529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.932529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.932529 (E_RNA) where: Base-Base interactions energy: -465.343 where: short stacking energy: -213.004 Base-Backbone interact. energy: -0.746 local terms energy: -226.843661 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -58.239 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -629.118697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.118697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.118697 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -199.891 Base-Backbone interact. energy: -0.773 local terms energy: -206.559711 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -552.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354467 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.683 local terms energy: -210.316301 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.964 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -442.874070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874070 (E_RNA) where: Base-Base interactions energy: -261.209 where: short stacking energy: -132.148 Base-Backbone interact. energy: -1.038 local terms energy: -180.627482 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -402.946032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.946032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.946032 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.680 local terms energy: -171.888883 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -283.948327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.948327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948327 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -91.370 Base-Backbone interact. energy: 3.734 local terms energy: -158.018995 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -277.871599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.871599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.871599 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -88.112 Base-Backbone interact. energy: 0.434 local terms energy: -133.523756 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -208.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.255495 (E_RNA) where: Base-Base interactions energy: -81.976 where: short stacking energy: -72.279 Base-Backbone interact. energy: 1.065 local terms energy: -127.344580 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -762.108516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.108516 (E_RNA) where: Base-Base interactions energy: -511.707 where: short stacking energy: -243.791 Base-Backbone interact. energy: -0.104 local terms energy: -250.297446 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -713.661277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.661277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.661277 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -211.804 Base-Backbone interact. energy: -0.804 local terms energy: -222.756432 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -678.182668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.182668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.182668 (E_RNA) where: Base-Base interactions energy: -452.110 where: short stacking energy: -228.932 Base-Backbone interact. energy: -0.575 local terms energy: -225.497151 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -627.749418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.749418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.749418 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -194.236 Base-Backbone interact. energy: -0.602 local terms energy: -219.739268 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -55.071 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: 89 Temperature: 1.100000 Total energy: -571.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248718 (E_RNA) where: Base-Base interactions energy: -358.980 where: short stacking energy: -182.167 Base-Backbone interact. energy: 0.303 local terms energy: -212.571401 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -51.632 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -469.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077531 (E_RNA) where: Base-Base interactions energy: -284.836 where: short stacking energy: -147.032 Base-Backbone interact. energy: -2.580 local terms energy: -181.661431 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -379.483851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.483851 (E_RNA) where: Base-Base interactions energy: -222.722 where: short stacking energy: -114.303 Base-Backbone interact. energy: -1.703 local terms energy: -155.058109 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -277.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484743 (E_RNA) where: Base-Base interactions energy: -127.221 where: short stacking energy: -77.686 Base-Backbone interact. energy: 2.742 local terms energy: -153.006022 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -219.660019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660019 (E_RNA) where: Base-Base interactions energy: -109.385 where: short stacking energy: -77.935 Base-Backbone interact. energy: -1.200 local terms energy: -109.074809 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: 5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -216.592846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.592846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.592846 (E_RNA) where: Base-Base interactions energy: -68.299 where: short stacking energy: -58.404 Base-Backbone interact. energy: -1.778 local terms energy: -146.515315 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: 8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -762.817826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.817826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.817826 (E_RNA) where: Base-Base interactions energy: -521.528 where: short stacking energy: -236.242 Base-Backbone interact. energy: -1.602 local terms energy: -239.687545 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -68.298 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -710.727054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.727054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.727054 (E_RNA) where: Base-Base interactions energy: -487.553 where: short stacking energy: -211.314 Base-Backbone interact. energy: -3.521 local terms energy: -219.652315 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -682.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.575302 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -219.540 Base-Backbone interact. energy: 0.484 local terms energy: -237.806968 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -630.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.835525 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -206.913 Base-Backbone interact. energy: -2.011 local terms energy: -219.733316 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.800145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800145 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.478 local terms energy: -206.658202 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.109517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.109517 (E_RNA) where: Base-Base interactions energy: -338.065 where: short stacking energy: -180.170 Base-Backbone interact. energy: -3.335 local terms energy: -172.709594 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.342 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -439.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924552 (E_RNA) where: Base-Base interactions energy: -257.065 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.400 local terms energy: -182.459240 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -282.611065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.611065 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -94.360 Base-Backbone interact. energy: 0.463 local terms energy: -138.045526 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -5.869 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -247.363800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363800 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -94.757 Base-Backbone interact. energy: -0.100 local terms energy: -141.889754 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -6.343 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -211.248276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248276 (E_RNA) where: Base-Base interactions energy: -77.053 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.569 local terms energy: -133.626572 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -757.550862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.550862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.550862 (E_RNA) where: Base-Base interactions energy: -504.077 where: short stacking energy: -250.145 Base-Backbone interact. energy: -0.059 local terms energy: -253.414694 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -700.661081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.661081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.661081 (E_RNA) where: Base-Base interactions energy: -471.058 where: short stacking energy: -231.612 Base-Backbone interact. energy: -2.422 local terms energy: -227.181057 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -64.108 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -677.198404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.198404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.198404 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -199.966 Base-Backbone interact. energy: -1.663 local terms energy: -217.733128 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -657.813201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.813201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.813201 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -203.086 Base-Backbone interact. energy: -0.377 local terms energy: -217.463307 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -578.082988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082988 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -178.925 Base-Backbone interact. energy: -1.028 local terms energy: -215.350107 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -512.689139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.689139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689139 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -169.629 Base-Backbone interact. energy: -1.021 local terms energy: -196.216996 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -463.341870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.341870 (E_RNA) where: Base-Base interactions energy: -279.744 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.745 local terms energy: -182.853236 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -36.402 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -308.797642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.797642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.797642 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -108.589 Base-Backbone interact. energy: -2.041 local terms energy: -154.715490 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -10.427 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -224.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.204144 (E_RNA) where: Base-Base interactions energy: -91.010 where: short stacking energy: -70.947 Base-Backbone interact. energy: -0.828 local terms energy: -132.365978 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -211.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.356417 (E_RNA) where: Base-Base interactions energy: -79.910 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.911 local terms energy: -130.535125 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -17.803 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -770.510353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.510353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.510353 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -250.618 Base-Backbone interact. energy: -2.205 local terms energy: -256.216985 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -69.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -709.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630065 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -246.031 Base-Backbone interact. energy: -0.230 local terms energy: -244.620467 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -706.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.875195 (E_RNA) where: Base-Base interactions energy: -484.345 where: short stacking energy: -213.056 Base-Backbone interact. energy: -1.340 local terms energy: -221.190205 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -56.789 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -621.915587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.915587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915587 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.335 local terms energy: -218.462671 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -51.265 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -514.233818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233818 (E_RNA) where: Base-Base interactions energy: -322.422 where: short stacking energy: -177.718 Base-Backbone interact. energy: 3.861 local terms energy: -195.672971 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -26.742 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -589.587756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587756 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -195.745 Base-Backbone interact. energy: -0.796 local terms energy: -222.855198 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -60.513 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -477.164732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164732 (E_RNA) where: Base-Base interactions energy: -304.176 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.571 local terms energy: -172.417232 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -16.826 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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -311.794514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.794514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.794514 (E_RNA) where: Base-Base interactions energy: -165.399 where: short stacking energy: -99.079 Base-Backbone interact. energy: -1.330 local terms energy: -145.066002 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -11.002 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -228.790803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.790803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.790803 (E_RNA) where: Base-Base interactions energy: -106.886 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.914 local terms energy: -120.990808 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -4.072 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -219.010345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.010345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.010345 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -72.299 Base-Backbone interact. energy: 0.044 local terms energy: -130.032536 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -734.875201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.875201 (E_RNA) where: Base-Base interactions energy: -493.357 where: short stacking energy: -241.201 Base-Backbone interact. energy: 0.545 local terms energy: -242.063396 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -41.023 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -729.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.174703 (E_RNA) where: Base-Base interactions energy: -504.620 where: short stacking energy: -214.722 Base-Backbone interact. energy: -1.910 local terms energy: -222.645185 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -54.550 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -698.770708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.770708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770708 (E_RNA) where: Base-Base interactions energy: -455.568 where: short stacking energy: -224.427 Base-Backbone interact. energy: -0.759 local terms energy: -242.444585 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -618.686209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.686209 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.156 local terms energy: -214.560910 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -518.273707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.273707 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.944 local terms energy: -201.090453 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600979 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -153.805 Base-Backbone interact. energy: 2.798 local terms energy: -186.039836 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -491.460389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460389 (E_RNA) where: Base-Base interactions energy: -301.169 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.751 local terms energy: -189.540400 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -241.443735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.443735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443735 (E_RNA) where: Base-Base interactions energy: -97.237 where: short stacking energy: -85.094 Base-Backbone interact. energy: -1.590 local terms energy: -142.616499 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -256.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244169 (E_RNA) where: Base-Base interactions energy: -123.205 where: short stacking energy: -75.966 Base-Backbone interact. energy: -1.349 local terms energy: -131.690111 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -203.596741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.596741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.596741 (E_RNA) where: Base-Base interactions energy: -73.389 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.678 local terms energy: -129.529712 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -2.294 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: 94 Temperature: 0.900000 Total energy: -748.693985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.693985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.693985 (E_RNA) where: Base-Base interactions energy: -508.051 where: short stacking energy: -233.579 Base-Backbone interact. energy: -0.732 local terms energy: -239.910961 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -710.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.744737 (E_RNA) where: Base-Base interactions energy: -495.718 where: short stacking energy: -207.594 Base-Backbone interact. energy: -1.672 local terms energy: -213.354835 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -678.976952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.976952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.976952 (E_RNA) where: Base-Base interactions energy: -461.201 where: short stacking energy: -223.779 Base-Backbone interact. energy: -1.341 local terms energy: -216.434291 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -635.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.846275 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -204.312 Base-Backbone interact. energy: -2.113 local terms energy: -206.428076 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -37.137 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -530.539871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539871 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -165.782 Base-Backbone interact. energy: 0.056 local terms energy: -206.609077 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -30.389 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -518.298331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.298331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.298331 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -181.890 Base-Backbone interact. energy: -1.221 local terms energy: -177.233696 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -482.562331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.562331 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -138.260 Base-Backbone interact. energy: -2.270 local terms energy: -171.989404 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -42.645 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -259.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628296 (E_RNA) where: Base-Base interactions energy: -127.472 where: short stacking energy: -95.288 Base-Backbone interact. energy: -1.132 local terms energy: -131.024307 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -16.064 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -267.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.119950 (E_RNA) where: Base-Base interactions energy: -129.958 where: short stacking energy: -78.192 Base-Backbone interact. energy: -1.077 local terms energy: -136.085053 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -5.335 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -202.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.134520 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -65.904 Base-Backbone interact. energy: -2.061 local terms energy: -125.915932 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -739.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.069031 (E_RNA) where: Base-Base interactions energy: -483.749 where: short stacking energy: -242.950 Base-Backbone interact. energy: -0.243 local terms energy: -255.076165 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -715.797213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.797213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.797213 (E_RNA) where: Base-Base interactions energy: -463.638 where: short stacking energy: -238.162 Base-Backbone interact. energy: 0.976 local terms energy: -253.134920 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -702.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.063945 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -202.622 Base-Backbone interact. energy: 2.309 local terms energy: -226.320832 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -56.911 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: 95 Temperature: 1.050000 Total energy: -640.477077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.477077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.477077 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -214.936 Base-Backbone interact. energy: -1.322 local terms energy: -220.427072 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -573.677615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677615 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -196.947 Base-Backbone interact. energy: -2.050 local terms energy: -205.934058 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -499.259383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.259383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.259383 (E_RNA) where: Base-Base interactions energy: -317.986 where: short stacking energy: -150.897 Base-Backbone interact. energy: 0.307 local terms energy: -181.579478 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -37.320 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -478.767929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.767929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.767929 (E_RNA) where: Base-Base interactions energy: -282.598 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.396 local terms energy: -195.774832 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -33.807 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -299.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546724 (E_RNA) where: Base-Base interactions energy: -153.565 where: short stacking energy: -83.763 Base-Backbone interact. energy: -2.892 local terms energy: -143.090172 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -235.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.353962 (E_RNA) where: Base-Base interactions energy: -95.294 where: short stacking energy: -80.669 Base-Backbone interact. energy: 0.534 local terms energy: -140.594010 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -3.300 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: 95 Temperature: 1.350000 Total energy: -210.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.086269 (E_RNA) where: Base-Base interactions energy: -95.521 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.168 local terms energy: -114.397374 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -740.609704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.609704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.609704 (E_RNA) where: Base-Base interactions energy: -487.597 where: short stacking energy: -223.939 Base-Backbone interact. energy: -2.282 local terms energy: -250.730460 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -67.255 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -703.755244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.755244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.755244 (E_RNA) where: Base-Base interactions energy: -475.152 where: short stacking energy: -225.360 Base-Backbone interact. energy: -1.076 local terms energy: -227.526402 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -694.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.242907 (E_RNA) where: Base-Base interactions energy: -460.875 where: short stacking energy: -205.329 Base-Backbone interact. energy: -3.707 local terms energy: -229.660857 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -55.562 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -628.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.695541 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -189.421 Base-Backbone interact. energy: -0.580 local terms energy: -221.409054 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -577.497401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497401 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -181.469 Base-Backbone interact. energy: -1.078 local terms energy: -205.621781 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -47.651 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -491.410073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.410073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.410073 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.626 local terms energy: -181.648417 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -476.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.326805 (E_RNA) where: Base-Base interactions energy: -303.738 where: short stacking energy: -143.929 Base-Backbone interact. energy: 3.083 local terms energy: -175.671949 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -281.051339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051339 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -93.489 Base-Backbone interact. energy: 0.913 local terms energy: -137.968756 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -234.493366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.493366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.493366 (E_RNA) where: Base-Base interactions energy: -93.337 where: short stacking energy: -91.007 Base-Backbone interact. energy: -2.727 local terms energy: -138.429393 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -5.024 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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -202.222833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.222833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.222833 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.290 local terms energy: -125.747340 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -15.954 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -756.347356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.347356 (E_RNA) where: Base-Base interactions energy: -516.606 where: short stacking energy: -248.081 Base-Backbone interact. energy: -2.140 local terms energy: -237.601982 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -712.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.711927 (E_RNA) where: Base-Base interactions energy: -493.639 where: short stacking energy: -202.080 Base-Backbone interact. energy: 4.448 local terms energy: -223.521068 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -60.550 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -698.819200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.819200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.819200 (E_RNA) where: Base-Base interactions energy: -460.350 where: short stacking energy: -238.762 Base-Backbone interact. energy: -0.371 local terms energy: -238.098480 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -66.216 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -627.871259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.871259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.871259 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -196.935 Base-Backbone interact. energy: -0.581 local terms energy: -218.525624 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -61.510 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -555.531041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.531041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531041 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -179.376 Base-Backbone interact. energy: -0.289 local terms energy: -207.809037 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -499.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240172 (E_RNA) where: Base-Base interactions energy: -314.639 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.546 local terms energy: -184.054455 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -21.031 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -471.310216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.310216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.310216 (E_RNA) where: Base-Base interactions energy: -281.382 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.773 local terms energy: -189.154943 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -33.381 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: 97 Temperature: 1.250000 Total energy: -234.084435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.084435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.084435 (E_RNA) where: Base-Base interactions energy: -97.771 where: short stacking energy: -70.555 Base-Backbone interact. energy: 0.473 local terms energy: -136.786457 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: 1.613 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -251.745454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.745454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.745454 (E_RNA) where: Base-Base interactions energy: -126.348 where: short stacking energy: -73.190 Base-Backbone interact. energy: -1.735 local terms energy: -123.662622 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.938 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -223.091821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.091821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.091821 (E_RNA) where: Base-Base interactions energy: -90.537 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.929 local terms energy: -131.626372 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -749.655853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.655853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.655853 (E_RNA) where: Base-Base interactions energy: -493.472 where: short stacking energy: -230.580 Base-Backbone interact. energy: -0.444 local terms energy: -255.740270 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -72.747 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -716.492092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.492092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.492092 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -217.019 Base-Backbone interact. energy: -1.787 local terms energy: -235.753159 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -34.601 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -695.549581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.549581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.549581 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -220.502 Base-Backbone interact. energy: -0.313 local terms energy: -250.072035 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -643.319793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.319793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.319793 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -200.345 Base-Backbone interact. energy: -0.098 local terms energy: -223.563687 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -30.974 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614518 (E_RNA) where: Base-Base interactions energy: -360.427 where: short stacking energy: -190.765 Base-Backbone interact. energy: -1.503 local terms energy: -216.684236 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -30.445 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -521.310836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.310836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310836 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -153.787 Base-Backbone interact. energy: 1.107 local terms energy: -186.583024 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -35.884 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: 98 Temperature: 1.200000 Total energy: -493.298413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.298413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298413 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -152.781 Base-Backbone interact. energy: 0.202 local terms energy: -204.676302 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -47.529 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -222.228438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.228438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.228438 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.938 local terms energy: -128.143727 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -251.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.357437 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -88.503 Base-Backbone interact. energy: -1.210 local terms energy: -132.722575 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -11.100 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -215.207637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207637 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -69.863 Base-Backbone interact. energy: 5.773 local terms energy: -139.140940 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -737.887444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.887444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.887444 (E_RNA) where: Base-Base interactions energy: -490.889 where: short stacking energy: -227.459 Base-Backbone interact. energy: -0.774 local terms energy: -246.224271 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -726.434525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.434525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.434525 (E_RNA) where: Base-Base interactions energy: -503.384 where: short stacking energy: -218.413 Base-Backbone interact. energy: -1.416 local terms energy: -221.634164 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -685.489597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.489597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.489597 (E_RNA) where: Base-Base interactions energy: -448.429 where: short stacking energy: -230.212 Base-Backbone interact. energy: 0.218 local terms energy: -237.277882 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -682.317251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.317251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.317251 (E_RNA) where: Base-Base interactions energy: -457.222 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.437 local terms energy: -224.659007 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -564.730686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730686 (E_RNA) where: Base-Base interactions energy: -343.093 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.151 local terms energy: -221.486472 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -524.636389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636389 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.334 local terms energy: -201.617866 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.693945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.693945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693945 (E_RNA) where: Base-Base interactions energy: -304.981 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.358 local terms energy: -186.354956 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -247.767323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.767323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767323 (E_RNA) where: Base-Base interactions energy: -101.253 where: short stacking energy: -77.304 Base-Backbone interact. energy: -1.336 local terms energy: -145.178266 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -0.358 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -223.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229172 (E_RNA) where: Base-Base interactions energy: -96.724 where: short stacking energy: -53.203 Base-Backbone interact. energy: 1.391 local terms energy: -127.896222 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: 11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -209.488887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.488887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.488887 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -56.411 Base-Backbone interact. energy: 1.517 local terms energy: -121.383534 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -5.321 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -737.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.357902 (E_RNA) where: Base-Base interactions energy: -510.731 where: short stacking energy: -218.257 Base-Backbone interact. energy: -1.999 local terms energy: -224.627428 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -747.192349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.192349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.192349 (E_RNA) where: Base-Base interactions energy: -501.956 where: short stacking energy: -226.876 Base-Backbone interact. energy: -2.929 local terms energy: -242.308103 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -693.420887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.420887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.420887 (E_RNA) where: Base-Base interactions energy: -463.604 where: short stacking energy: -236.338 Base-Backbone interact. energy: 0.174 local terms energy: -229.990666 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -677.921060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.921060 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -210.317 Base-Backbone interact. energy: 2.335 local terms energy: -221.996051 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.363152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363152 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -189.705 Base-Backbone interact. energy: -0.835 local terms energy: -223.769782 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -526.998190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998190 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -190.135 Base-Backbone interact. energy: 2.575 local terms energy: -189.017716 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -40.234 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: 100 Temperature: 1.200000 Total energy: -521.954738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.954738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.954738 (E_RNA) where: Base-Base interactions energy: -336.192 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.354 local terms energy: -185.408124 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -235.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.995293 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -86.209 Base-Backbone interact. energy: 0.072 local terms energy: -148.332428 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -226.543161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.543161 (E_RNA) where: Base-Base interactions energy: -99.295 where: short stacking energy: -81.077 Base-Backbone interact. energy: 3.092 local terms energy: -130.339654 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -15.457 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -194.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.002858 (E_RNA) where: Base-Base interactions energy: -76.756 where: short stacking energy: -65.934 Base-Backbone interact. energy: 3.297 local terms energy: -120.544060 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: 4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -751.384606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.384606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.384606 (E_RNA) where: Base-Base interactions energy: -521.885 where: short stacking energy: -216.755 Base-Backbone interact. energy: -1.536 local terms energy: -227.963897 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -727.779160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.779160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.779160 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -222.845 Base-Backbone interact. energy: -1.026 local terms energy: -232.315909 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -61.229 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -690.797944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.797944 (E_RNA) where: Base-Base interactions energy: -465.897 where: short stacking energy: -217.500 Base-Backbone interact. energy: -1.892 local terms energy: -223.009171 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -58.978 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -717.061370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.061370 (E_RNA) where: Base-Base interactions energy: -480.118 where: short stacking energy: -218.325 Base-Backbone interact. energy: -0.875 local terms energy: -236.068938 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -557.767514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767514 (E_RNA) where: Base-Base interactions energy: -354.061 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.153 local terms energy: -203.553971 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -44.511 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.517946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517946 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -182.518 Base-Backbone interact. energy: 0.104 local terms energy: -185.451214 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -508.626785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.626785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626785 (E_RNA) where: Base-Base interactions energy: -321.748 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.931 local terms energy: -185.948632 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -50.488 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -243.563439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.563439 (E_RNA) where: Base-Base interactions energy: -99.158 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.481 local terms energy: -143.924642 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -233.262670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.262670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262670 (E_RNA) where: Base-Base interactions energy: -95.183 where: short stacking energy: -81.355 Base-Backbone interact. energy: -1.033 local terms energy: -137.046410 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -11.705 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -192.489309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.489309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.489309 (E_RNA) where: Base-Base interactions energy: -72.999 where: short stacking energy: -60.519 Base-Backbone interact. energy: -2.256 local terms energy: -117.234416 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: 10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -760.707596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.707596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.707596 (E_RNA) where: Base-Base interactions energy: -523.165 where: short stacking energy: -220.769 Base-Backbone interact. energy: -2.258 local terms energy: -235.285280 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -716.656260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.656260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.656260 (E_RNA) where: Base-Base interactions energy: -478.799 where: short stacking energy: -221.303 Base-Backbone interact. energy: -0.555 local terms energy: -237.302522 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -64.764 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -750.838366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.838366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.838366 (E_RNA) where: Base-Base interactions energy: -497.716 where: short stacking energy: -248.248 Base-Backbone interact. energy: -0.715 local terms energy: -252.406934 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -688.649174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.649174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.649174 (E_RNA) where: Base-Base interactions energy: -459.305 where: short stacking energy: -228.176 Base-Backbone interact. energy: 1.376 local terms energy: -230.720280 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -68.126 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -551.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302413 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.501 local terms energy: -210.409016 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -567.654960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.654960 (E_RNA) where: Base-Base interactions energy: -371.103 where: short stacking energy: -195.092 Base-Backbone interact. energy: 0.986 local terms energy: -197.537708 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.314 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -506.993294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993294 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.570 local terms energy: -182.471746 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -222.196713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196713 (E_RNA) where: Base-Base interactions energy: -76.715 where: short stacking energy: -74.559 Base-Backbone interact. energy: -2.535 local terms energy: -142.947546 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -222.203075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203075 (E_RNA) where: Base-Base interactions energy: -88.286 where: short stacking energy: -68.232 Base-Backbone interact. energy: 0.130 local terms energy: -134.046424 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -4.900 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: 102 Temperature: 1.350000 Total energy: -208.784968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.784968 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -62.971 Base-Backbone interact. energy: -1.676 local terms energy: -133.618773 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -741.078231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.078231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.078231 (E_RNA) where: Base-Base interactions energy: -503.595 where: short stacking energy: -197.443 Base-Backbone interact. energy: -2.729 local terms energy: -234.754740 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -55.604 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -760.028779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.028779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.028779 (E_RNA) where: Base-Base interactions energy: -498.578 where: short stacking energy: -240.375 Base-Backbone interact. energy: -2.059 local terms energy: -259.391832 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -80.581 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -717.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.748206 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -230.513 Base-Backbone interact. energy: -1.831 local terms energy: -222.151585 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -64.295 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: 103 Temperature: 1.050000 Total energy: -645.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.914739 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.836 local terms energy: -215.718327 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -547.917782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917782 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.734 local terms energy: -203.063633 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -578.016238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016238 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.533 local terms energy: -221.767748 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -58.927 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -501.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093969 (E_RNA) where: Base-Base interactions energy: -318.091 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.678 local terms energy: -182.324625 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.906 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -250.639637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.639637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.639637 (E_RNA) where: Base-Base interactions energy: -88.543 where: short stacking energy: -78.475 Base-Backbone interact. energy: 5.126 local terms energy: -167.222443 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -4.842 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -228.797602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.797602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.797602 (E_RNA) where: Base-Base interactions energy: -87.406 where: short stacking energy: -72.515 Base-Backbone interact. energy: 0.075 local terms energy: -141.466367 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -229.728480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.728480 (E_RNA) where: Base-Base interactions energy: -99.705 where: short stacking energy: -87.135 Base-Backbone interact. energy: 0.441 local terms energy: -130.464569 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -766.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.487637 (E_RNA) where: Base-Base interactions energy: -509.078 where: short stacking energy: -244.094 Base-Backbone interact. energy: 0.439 local terms energy: -257.848141 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -739.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.173981 (E_RNA) where: Base-Base interactions energy: -509.589 where: short stacking energy: -201.141 Base-Backbone interact. energy: -3.329 local terms energy: -226.256026 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -717.029654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.029654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.029654 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -223.769 Base-Backbone interact. energy: 0.543 local terms energy: -225.201279 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -639.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.312160 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -192.422 Base-Backbone interact. energy: -0.445 local terms energy: -192.588906 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -45.356 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -587.703968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703968 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -202.703 Base-Backbone interact. energy: -1.088 local terms energy: -210.799196 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -540.429927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429927 (E_RNA) where: Base-Base interactions energy: -347.587 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.761 local terms energy: -192.082780 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -494.169424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.169424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.169424 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -160.151 Base-Backbone interact. energy: 2.216 local terms energy: -185.042478 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -34.046 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -229.614744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.614744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.614744 (E_RNA) where: Base-Base interactions energy: -75.400 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.605 local terms energy: -153.609604 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -256.837948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.837948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.837948 (E_RNA) where: Base-Base interactions energy: -120.683 where: short stacking energy: -73.933 Base-Backbone interact. energy: -1.533 local terms energy: -134.622296 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -250.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.060470 (E_RNA) where: Base-Base interactions energy: -126.550 where: short stacking energy: -80.640 Base-Backbone interact. energy: 2.729 local terms energy: -126.240017 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.557 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -793.309746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.309746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.309746 (E_RNA) where: Base-Base interactions energy: -526.257 where: short stacking energy: -256.043 Base-Backbone interact. energy: -0.727 local terms energy: -266.325901 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -78.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -723.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.363018 (E_RNA) where: Base-Base interactions energy: -491.847 where: short stacking energy: -234.680 Base-Backbone interact. energy: -0.299 local terms energy: -231.216141 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -711.194349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.194349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.194349 (E_RNA) where: Base-Base interactions energy: -476.407 where: short stacking energy: -205.833 Base-Backbone interact. energy: -3.331 local terms energy: -231.456243 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -641.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.940730 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -184.717 Base-Backbone interact. energy: -0.551 local terms energy: -233.873764 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -31.965 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -576.491639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491639 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -183.766 Base-Backbone interact. energy: -0.008 local terms energy: -207.924014 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.717398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717398 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -161.942 Base-Backbone interact. energy: -1.601 local terms energy: -206.544047 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -40.372 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -488.655159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655159 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -157.207 Base-Backbone interact. energy: 0.641 local terms energy: -181.760220 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -41.600 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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -307.802706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.802706 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.674 local terms energy: -157.815032 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -230.425172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425172 (E_RNA) where: Base-Base interactions energy: -85.385 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.252 local terms energy: -144.788302 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -240.930768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.930768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.930768 (E_RNA) where: Base-Base interactions energy: -142.705 where: short stacking energy: -86.547 Base-Backbone interact. energy: 1.217 local terms energy: -99.442846 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: 9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -796.860967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.860967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.860967 (E_RNA) where: Base-Base interactions energy: -535.130 where: short stacking energy: -255.099 Base-Backbone interact. energy: -0.675 local terms energy: -261.056095 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -760.969886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.969886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.969886 (E_RNA) where: Base-Base interactions energy: -520.252 where: short stacking energy: -239.400 Base-Backbone interact. energy: -1.261 local terms energy: -239.457150 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -41.503 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -696.005834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.005834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.005834 (E_RNA) where: Base-Base interactions energy: -472.278 where: short stacking energy: -210.327 Base-Backbone interact. energy: -1.202 local terms energy: -222.526428 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -52.701 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -655.855208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.855208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855208 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -221.144 Base-Backbone interact. energy: -0.388 local terms energy: -223.760704 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -602.139816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139816 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -187.102 Base-Backbone interact. energy: 0.318 local terms energy: -217.606974 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -51.721 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -581.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529683 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -172.971 Base-Backbone interact. energy: -1.973 local terms energy: -200.416843 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -498.144195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.144195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.144195 (E_RNA) where: Base-Base interactions energy: -304.846 where: short stacking energy: -147.702 Base-Backbone interact. energy: 2.121 local terms energy: -195.419092 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -303.885817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.885817 (E_RNA) where: Base-Base interactions energy: -152.466 where: short stacking energy: -84.745 Base-Backbone interact. energy: 0.136 local terms energy: -151.555106 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -211.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.436878 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.961 local terms energy: -133.771542 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: 2.823 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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -226.953870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953870 (E_RNA) where: Base-Base interactions energy: -95.014 where: short stacking energy: -66.200 Base-Backbone interact. energy: 0.776 local terms energy: -132.716690 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -790.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.912112 (E_RNA) where: Base-Base interactions energy: -535.166 where: short stacking energy: -263.279 Base-Backbone interact. energy: -0.488 local terms energy: -255.258612 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -733.155705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.155705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.155705 (E_RNA) where: Base-Base interactions energy: -501.065 where: short stacking energy: -239.246 Base-Backbone interact. energy: -0.557 local terms energy: -231.533542 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -709.805071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.805071 (E_RNA) where: Base-Base interactions energy: -484.564 where: short stacking energy: -194.676 Base-Backbone interact. energy: -0.801 local terms energy: -224.439437 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -672.528101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.528101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.528101 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -203.414 Base-Backbone interact. energy: -1.649 local terms energy: -231.563200 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -57.365 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -607.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888795 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.756 local terms energy: -223.079212 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -559.141062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141062 (E_RNA) where: Base-Base interactions energy: -356.887 where: short stacking energy: -160.188 Base-Backbone interact. energy: 0.820 local terms energy: -203.073800 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -492.090792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.090792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.090792 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.154 local terms energy: -181.403242 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -242.481484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.481484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.481484 (E_RNA) where: Base-Base interactions energy: -92.425 where: short stacking energy: -82.413 Base-Backbone interact. energy: 1.419 local terms energy: -151.474973 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -281.847315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.847315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.847315 (E_RNA) where: Base-Base interactions energy: -130.304 where: short stacking energy: -80.319 Base-Backbone interact. energy: 0.833 local terms energy: -152.376001 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: 5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -210.776631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.776631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.776631 (E_RNA) where: Base-Base interactions energy: -94.708 where: short stacking energy: -69.456 Base-Backbone interact. energy: -0.756 local terms energy: -115.313089 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: 6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -793.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.531856 (E_RNA) where: Base-Base interactions energy: -542.470 where: short stacking energy: -240.044 Base-Backbone interact. energy: -2.656 local terms energy: -248.406216 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -66.760 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: 108 Temperature: 0.950000 Total energy: -739.496995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.496995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.496995 (E_RNA) where: Base-Base interactions energy: -509.526 where: short stacking energy: -225.612 Base-Backbone interact. energy: -1.048 local terms energy: -228.922747 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -28.597 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -698.466420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.466420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.466420 (E_RNA) where: Base-Base interactions energy: -483.537 where: short stacking energy: -209.518 Base-Backbone interact. energy: 3.223 local terms energy: -218.151698 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -663.511166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.511166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.511166 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -206.095 Base-Backbone interact. energy: -2.582 local terms energy: -219.598582 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -608.259990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259990 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -181.077 Base-Backbone interact. energy: -1.339 local terms energy: -214.892475 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -575.726945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726945 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.500 local terms energy: -196.777427 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -496.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219665 (E_RNA) where: Base-Base interactions energy: -315.804 where: short stacking energy: -157.787 Base-Backbone interact. energy: -1.641 local terms energy: -178.774353 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -232.151529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.151529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.151529 (E_RNA) where: Base-Base interactions energy: -78.884 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.516 local terms energy: -152.751479 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -4.854 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -290.009403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.009403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.009403 (E_RNA) where: Base-Base interactions energy: -142.366 where: short stacking energy: -105.511 Base-Backbone interact. energy: -0.448 local terms energy: -147.194896 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -13.854 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -214.588750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588750 (E_RNA) where: Base-Base interactions energy: -76.271 where: short stacking energy: -67.717 Base-Backbone interact. energy: -1.262 local terms energy: -137.055592 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -0.353 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -786.323757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.323757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.323757 (E_RNA) where: Base-Base interactions energy: -527.123 where: short stacking energy: -240.308 Base-Backbone interact. energy: -2.285 local terms energy: -256.915287 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -69.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -731.614962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.614962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.614962 (E_RNA) where: Base-Base interactions energy: -495.930 where: short stacking energy: -232.888 Base-Backbone interact. energy: -0.721 local terms energy: -234.964386 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -710.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.948748 (E_RNA) where: Base-Base interactions energy: -494.901 where: short stacking energy: -203.168 Base-Backbone interact. energy: -0.452 local terms energy: -215.595676 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -661.337853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.337853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.337853 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -222.121 Base-Backbone interact. energy: -2.267 local terms energy: -199.056390 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -18.469 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -614.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475250 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -179.975 Base-Backbone interact. energy: 0.292 local terms energy: -205.109219 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -535.241794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241794 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -177.075 Base-Backbone interact. energy: -0.899 local terms energy: -198.770442 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -500.438482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.438482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438482 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -156.851 Base-Backbone interact. energy: -1.349 local terms energy: -168.794563 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -251.437582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.437582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.437582 (E_RNA) where: Base-Base interactions energy: -91.262 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.665 local terms energy: -159.510363 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -270.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.402724 (E_RNA) where: Base-Base interactions energy: -137.893 where: short stacking energy: -95.256 Base-Backbone interact. energy: 1.164 local terms energy: -133.674125 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: 4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -207.668040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.668040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.668040 (E_RNA) where: Base-Base interactions energy: -98.041 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.516 local terms energy: -109.110587 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -771.871749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.871749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.871749 (E_RNA) where: Base-Base interactions energy: -511.803 where: short stacking energy: -241.914 Base-Backbone interact. energy: -0.898 local terms energy: -259.170829 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -704.362033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.362033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.362033 (E_RNA) where: Base-Base interactions energy: -478.700 where: short stacking energy: -198.534 Base-Backbone interact. energy: -0.982 local terms energy: -224.680445 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -52.771 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -707.839787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.839787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.839787 (E_RNA) where: Base-Base interactions energy: -484.808 where: short stacking energy: -207.244 Base-Backbone interact. energy: -2.193 local terms energy: -220.838456 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -30.651 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -660.310949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.310949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.310949 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -209.083 Base-Backbone interact. energy: -1.295 local terms energy: -240.214372 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -56.382 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -621.388478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.388478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.388478 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -181.704 Base-Backbone interact. energy: -1.407 local terms energy: -217.654397 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -505.548339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548339 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.295 local terms energy: -186.691492 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -482.058400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.058400 (E_RNA) where: Base-Base interactions energy: -294.039 where: short stacking energy: -148.467 Base-Backbone interact. energy: 1.462 local terms energy: -189.481617 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -31.257 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -292.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.229811 (E_RNA) where: Base-Base interactions energy: -142.640 where: short stacking energy: -104.031 Base-Backbone interact. energy: -2.332 local terms energy: -147.258125 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -217.999531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999531 (E_RNA) where: Base-Base interactions energy: -92.067 where: short stacking energy: -87.167 Base-Backbone interact. energy: 0.883 local terms energy: -126.815006 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -245.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.000678 (E_RNA) where: Base-Base interactions energy: -115.586 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.904 local terms energy: -128.511557 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -774.070354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.070354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.070354 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -249.471 Base-Backbone interact. energy: -0.710 local terms energy: -264.028976 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -725.740075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.740075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.740075 (E_RNA) where: Base-Base interactions energy: -480.733 where: short stacking energy: -215.892 Base-Backbone interact. energy: -1.091 local terms energy: -243.915620 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -701.371779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.371779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.371779 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -210.351 Base-Backbone interact. energy: 3.868 local terms energy: -224.626159 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -653.234709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.234709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.234709 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -206.547 Base-Backbone interact. energy: -1.229 local terms energy: -230.561841 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -647.684524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.684524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.684524 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -206.452 Base-Backbone interact. energy: -0.450 local terms energy: -209.946230 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -57.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -538.620095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620095 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -165.219 Base-Backbone interact. energy: -2.182 local terms energy: -195.999180 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -459.003954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003954 (E_RNA) where: Base-Base interactions energy: -277.345 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.921 local terms energy: -180.738376 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -282.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.634614 (E_RNA) where: Base-Base interactions energy: -128.245 where: short stacking energy: -105.165 Base-Backbone interact. energy: -1.508 local terms energy: -152.881929 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -265.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.089456 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.515 local terms energy: -141.134754 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -253.962829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.962829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.962829 (E_RNA) where: Base-Base interactions energy: -107.743 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.647 local terms energy: -145.572679 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 4.402 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -795.828328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.828328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.828328 (E_RNA) where: Base-Base interactions energy: -523.759 where: short stacking energy: -249.540 Base-Backbone interact. energy: -1.839 local terms energy: -270.229668 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -718.304091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.304091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.304091 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -217.954 Base-Backbone interact. energy: -0.987 local terms energy: -219.429547 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -29.441 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -679.003890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.003890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.003890 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -194.373 Base-Backbone interact. energy: 0.334 local terms energy: -228.311032 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -48.028 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: 112 Temperature: 1.050000 Total energy: -654.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.422400 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -210.161 Base-Backbone interact. energy: 2.301 local terms energy: -224.001617 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -53.648 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -631.947618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.947618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.947618 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -204.739 Base-Backbone interact. energy: -0.392 local terms energy: -217.891716 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -60.522 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -514.546161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546161 (E_RNA) where: Base-Base interactions energy: -320.409 where: short stacking energy: -155.256 Base-Backbone interact. energy: -1.898 local terms energy: -192.238961 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -434.178882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.178882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.178882 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -140.040 Base-Backbone interact. energy: 0.534 local terms energy: -165.866715 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -257.586458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.586458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.586458 (E_RNA) where: Base-Base interactions energy: -138.571 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.643 local terms energy: -118.371699 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -6.198 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: 112 Temperature: 1.300000 Total energy: -267.621026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.621026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.621026 (E_RNA) where: Base-Base interactions energy: -141.060 where: short stacking energy: -76.799 Base-Backbone interact. energy: 1.240 local terms energy: -127.800456 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: 6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -244.318442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.318442 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -64.907 Base-Backbone interact. energy: -1.207 local terms energy: -119.365209 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -9.496 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -785.185210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.185210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.185210 (E_RNA) where: Base-Base interactions energy: -533.737 where: short stacking energy: -252.676 Base-Backbone interact. energy: -0.968 local terms energy: -250.480274 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -76.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -719.766702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.766702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.766702 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -221.739 Base-Backbone interact. energy: -1.288 local terms energy: -230.108301 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -61.275 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -686.701160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.701160 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -197.088 Base-Backbone interact. energy: -1.977 local terms energy: -210.326650 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -677.936973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.936973 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -221.452 Base-Backbone interact. energy: -1.025 local terms energy: -221.122247 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -620.472870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.472870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472870 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -195.511 Base-Backbone interact. energy: -2.253 local terms energy: -226.945294 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -514.782807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.782807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782807 (E_RNA) where: Base-Base interactions energy: -319.960 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.674 local terms energy: -195.497280 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -412.147295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.147295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.147295 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.764 local terms energy: -179.595639 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -27.426 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -240.710887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710887 (E_RNA) where: Base-Base interactions energy: -90.341 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.202 local terms energy: -150.168019 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -5.882 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: 113 Temperature: 1.300000 Total energy: -250.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.136802 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -79.778 Base-Backbone interact. energy: -2.924 local terms energy: -130.516479 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -0.877 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -196.361288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.361288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.361288 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -53.277 Base-Backbone interact. energy: 0.124 local terms energy: -127.646241 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: 10.109 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: 114 Temperature: 0.900000 Total energy: -735.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.700743 (E_RNA) where: Base-Base interactions energy: -500.515 where: short stacking energy: -234.316 Base-Backbone interact. energy: -3.008 local terms energy: -232.177749 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -764.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.808332 (E_RNA) where: Base-Base interactions energy: -514.925 where: short stacking energy: -228.214 Base-Backbone interact. energy: -0.219 local terms energy: -249.664656 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -691.317233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.317233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.317233 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -199.678 Base-Backbone interact. energy: -1.166 local terms energy: -217.147859 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.818 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -680.203461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.203461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.203461 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -217.146 Base-Backbone interact. energy: -1.068 local terms energy: -242.408693 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -643.806606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.806606 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -215.446 Base-Backbone interact. energy: -0.746 local terms energy: -227.128815 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -542.181017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181017 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.720 local terms energy: -206.787933 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -36.504 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -415.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.308646 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -139.316 Base-Backbone interact. energy: 1.697 local terms energy: -157.380727 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -241.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.822622 (E_RNA) where: Base-Base interactions energy: -105.306 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.802 local terms energy: -135.714708 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -5.129 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -226.331514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.331514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331514 (E_RNA) where: Base-Base interactions energy: -84.556 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.305 local terms energy: -141.470348 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -3.437 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -206.328499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.328499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328499 (E_RNA) where: Base-Base interactions energy: -79.906 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.756 local terms energy: -125.665559 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: 0.235 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -734.122305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.122305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.122305 (E_RNA) where: Base-Base interactions energy: -492.162 where: short stacking energy: -232.047 Base-Backbone interact. energy: -1.620 local terms energy: -240.340525 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -753.904735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.904735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.904735 (E_RNA) where: Base-Base interactions energy: -508.437 where: short stacking energy: -233.949 Base-Backbone interact. energy: -0.771 local terms energy: -244.696904 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -699.498068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.498068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.498068 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -194.082 Base-Backbone interact. energy: -1.048 local terms energy: -225.729175 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -684.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.092478 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -216.395 Base-Backbone interact. energy: -0.036 local terms energy: -240.562605 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -70.048 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -635.424272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.424272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.424272 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -219.799 Base-Backbone interact. energy: -1.560 local terms energy: -220.323140 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -506.299858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.299858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.299858 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.172 local terms energy: -184.617054 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -448.329516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.329516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.329516 (E_RNA) where: Base-Base interactions energy: -284.814 where: short stacking energy: -149.687 Base-Backbone interact. energy: 0.371 local terms energy: -163.886624 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -254.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.121248 (E_RNA) where: Base-Base interactions energy: -108.251 where: short stacking energy: -70.796 Base-Backbone interact. energy: 0.004 local terms energy: -145.874661 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -18.776 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -226.050815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.050815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.050815 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -50.402 Base-Backbone interact. energy: 1.920 local terms energy: -123.464530 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 11.639 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -192.913153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.913153 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -58.951 Base-Backbone interact. energy: -1.507 local terms energy: -122.613766 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: 7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -780.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.170548 (E_RNA) where: Base-Base interactions energy: -511.950 where: short stacking energy: -236.702 Base-Backbone interact. energy: -0.678 local terms energy: -267.542892 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -724.716450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.716450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.716450 (E_RNA) where: Base-Base interactions energy: -484.529 where: short stacking energy: -216.068 Base-Backbone interact. energy: -1.194 local terms energy: -238.993378 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -34.079 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -690.770967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.770967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.770967 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -204.476 Base-Backbone interact. energy: 1.082 local terms energy: -217.016836 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -660.585996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.585996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.585996 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -205.418 Base-Backbone interact. energy: -1.675 local terms energy: -228.312960 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -36.740 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -645.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.307628 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -209.123 Base-Backbone interact. energy: -0.453 local terms energy: -216.313826 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -30.426 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151224 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.181 local terms energy: -195.536009 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -453.474958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.474958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.474958 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -150.745 Base-Backbone interact. energy: 2.232 local terms energy: -193.564671 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -308.304689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304689 (E_RNA) where: Base-Base interactions energy: -166.006 where: short stacking energy: -105.320 Base-Backbone interact. energy: -0.184 local terms energy: -142.115372 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -3.088 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -204.389998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.389998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.389998 (E_RNA) where: Base-Base interactions energy: -73.245 where: short stacking energy: -48.986 Base-Backbone interact. energy: -0.587 local terms energy: -130.557645 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: 12.678 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: 116 Temperature: 1.350000 Total energy: -212.269847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.269847 (E_RNA) where: Base-Base interactions energy: -77.427 where: short stacking energy: -66.701 Base-Backbone interact. energy: -1.225 local terms energy: -133.618095 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -774.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.389270 (E_RNA) where: Base-Base interactions energy: -526.659 where: short stacking energy: -251.365 Base-Backbone interact. energy: -0.819 local terms energy: -246.911495 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -75.148 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -714.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.685066 (E_RNA) where: Base-Base interactions energy: -474.341 where: short stacking energy: -206.975 Base-Backbone interact. energy: -0.920 local terms energy: -239.423574 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -692.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.822007 (E_RNA) where: Base-Base interactions energy: -477.422 where: short stacking energy: -202.670 Base-Backbone interact. energy: -1.844 local terms energy: -213.555288 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -663.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.081175 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -208.195 Base-Backbone interact. energy: 0.767 local terms energy: -229.192746 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -28.752 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -656.186291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.186291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.186291 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -208.005 Base-Backbone interact. energy: -1.486 local terms energy: -235.864736 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -61.826 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -555.368491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368491 (E_RNA) where: Base-Base interactions energy: -353.329 where: short stacking energy: -163.381 Base-Backbone interact. energy: -1.219 local terms energy: -200.820125 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -50.300 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -443.919645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.919645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919645 (E_RNA) where: Base-Base interactions energy: -289.922 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.599 local terms energy: -153.399193 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -286.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.430962 (E_RNA) where: Base-Base interactions energy: -150.336 where: short stacking energy: -86.124 Base-Backbone interact. energy: 0.052 local terms energy: -136.147406 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -267.098083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.098083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.098083 (E_RNA) where: Base-Base interactions energy: -107.676 where: short stacking energy: -91.281 Base-Backbone interact. energy: -2.229 local terms energy: -157.192783 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -197.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.523225 (E_RNA) where: Base-Base interactions energy: -71.860 where: short stacking energy: -60.685 Base-Backbone interact. energy: 1.366 local terms energy: -127.029714 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -770.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.692151 (E_RNA) where: Base-Base interactions energy: -503.596 where: short stacking energy: -247.447 Base-Backbone interact. energy: -2.411 local terms energy: -264.684319 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -74.125 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: 118 Temperature: 0.950000 Total energy: -711.592390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.592390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.592390 (E_RNA) where: Base-Base interactions energy: -474.937 where: short stacking energy: -215.207 Base-Backbone interact. energy: -0.749 local terms energy: -235.906879 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -674.804302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.804302 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -207.758 Base-Backbone interact. energy: -1.355 local terms energy: -225.622786 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -68.011 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -675.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.770252 (E_RNA) where: Base-Base interactions energy: -461.196 where: short stacking energy: -194.078 Base-Backbone interact. energy: -2.171 local terms energy: -212.403160 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -624.510640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.510640 (E_RNA) where: Base-Base interactions energy: -432.141 where: short stacking energy: -216.929 Base-Backbone interact. energy: 2.482 local terms energy: -194.852326 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -28.890 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -579.889094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889094 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -179.285 Base-Backbone interact. energy: -1.136 local terms energy: -195.865045 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -439.858450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.858450 (E_RNA) where: Base-Base interactions energy: -245.646 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.758 local terms energy: -193.454116 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -31.910 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -293.849533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.849533 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -98.550 Base-Backbone interact. energy: -1.148 local terms energy: -151.105499 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -219.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.420066 (E_RNA) where: Base-Base interactions energy: -96.600 where: short stacking energy: -88.520 Base-Backbone interact. energy: 3.497 local terms energy: -126.316751 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -208.794638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.794638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.794638 (E_RNA) where: Base-Base interactions energy: -69.633 where: short stacking energy: -63.653 Base-Backbone interact. energy: 4.839 local terms energy: -144.001061 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -774.679778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.679778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.679778 (E_RNA) where: Base-Base interactions energy: -533.860 where: short stacking energy: -258.380 Base-Backbone interact. energy: -1.976 local terms energy: -238.843904 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -703.156179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.156179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.156179 (E_RNA) where: Base-Base interactions energy: -478.307 where: short stacking energy: -220.077 Base-Backbone interact. energy: -1.763 local terms energy: -223.085536 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -33.152 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -692.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.136894 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -209.649 Base-Backbone interact. energy: -0.602 local terms energy: -234.986924 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -679.356968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.356968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.356968 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -192.007 Base-Backbone interact. energy: 4.959 local terms energy: -223.846326 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -611.324444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.324444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324444 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -203.813 Base-Backbone interact. energy: 3.302 local terms energy: -219.200065 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -33.372 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -587.016810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016810 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -182.863 Base-Backbone interact. energy: 0.296 local terms energy: -207.565646 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -484.617124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617124 (E_RNA) where: Base-Base interactions energy: -300.628 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.006 local terms energy: -183.983137 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -35.806 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: 119 Temperature: 1.250000 Total energy: -266.030005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.030005 (E_RNA) where: Base-Base interactions energy: -116.969 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.919 local terms energy: -148.141764 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -228.001689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.001689 (E_RNA) where: Base-Base interactions energy: -93.793 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.443 local terms energy: -133.765298 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -204.982743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.982743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.982743 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -71.785 Base-Backbone interact. energy: 6.490 local terms energy: -133.496689 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.608 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -775.348527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.348527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.348527 (E_RNA) where: Base-Base interactions energy: -529.054 where: short stacking energy: -243.705 Base-Backbone interact. energy: -0.728 local terms energy: -245.566387 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -73.511 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: 120 Temperature: 0.950000 Total energy: -700.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.203983 (E_RNA) where: Base-Base interactions energy: -473.701 where: short stacking energy: -226.447 Base-Backbone interact. energy: -1.226 local terms energy: -225.276813 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -708.570009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.570009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.570009 (E_RNA) where: Base-Base interactions energy: -486.340 where: short stacking energy: -209.692 Base-Backbone interact. energy: -1.272 local terms energy: -220.957825 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -58.255 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -669.947207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.947207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.947207 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -210.406 Base-Backbone interact. energy: -1.590 local terms energy: -234.021001 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -36.118 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -590.848806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848806 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -182.339 Base-Backbone interact. energy: -1.089 local terms energy: -184.485500 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -593.567311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567311 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -198.359 Base-Backbone interact. energy: -0.520 local terms energy: -189.178620 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -476.925987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.925987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.925987 (E_RNA) where: Base-Base interactions energy: -283.503 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.175 local terms energy: -193.247669 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -230.482563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.482563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.482563 (E_RNA) where: Base-Base interactions energy: -91.340 where: short stacking energy: -75.881 Base-Backbone interact. energy: 1.390 local terms energy: -140.532944 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: 2.335 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -236.798237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798237 (E_RNA) where: Base-Base interactions energy: -102.824 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.185 local terms energy: -133.788954 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -203.179615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.179615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.179615 (E_RNA) where: Base-Base interactions energy: -51.760 where: short stacking energy: -40.054 Base-Backbone interact. energy: -0.382 local terms energy: -151.037483 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: 6.226 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -801.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.184106 (E_RNA) where: Base-Base interactions energy: -540.504 where: short stacking energy: -254.979 Base-Backbone interact. energy: -1.708 local terms energy: -258.971582 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -720.691743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.691743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.691743 (E_RNA) where: Base-Base interactions energy: -479.309 where: short stacking energy: -209.352 Base-Backbone interact. energy: -1.436 local terms energy: -239.946609 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -698.566639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.566639 (E_RNA) where: Base-Base interactions energy: -471.537 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.757 local terms energy: -226.273528 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -646.466987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.466987 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -199.068 Base-Backbone interact. energy: -1.274 local terms energy: -212.970260 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -635.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802579 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -200.069 Base-Backbone interact. energy: -1.236 local terms energy: -214.810171 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131539 (E_RNA) where: Base-Base interactions energy: -338.566 where: short stacking energy: -153.653 Base-Backbone interact. energy: 0.739 local terms energy: -190.304467 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -28.798 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -442.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.157882 (E_RNA) where: Base-Base interactions energy: -254.090 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.114 local terms energy: -187.953747 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -29.691 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: 121 Temperature: 1.250000 Total energy: -236.020723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.020723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.020723 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -91.152 Base-Backbone interact. energy: 0.351 local terms energy: -126.879754 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -224.953891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953891 (E_RNA) where: Base-Base interactions energy: -78.791 where: short stacking energy: -67.528 Base-Backbone interact. energy: 3.722 local terms energy: -149.884336 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -201.424887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.424887 (E_RNA) where: Base-Base interactions energy: -82.755 where: short stacking energy: -78.392 Base-Backbone interact. energy: -0.095 local terms energy: -118.575100 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -17.232 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -792.459144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.459144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.459144 (E_RNA) where: Base-Base interactions energy: -526.371 where: short stacking energy: -235.756 Base-Backbone interact. energy: -0.793 local terms energy: -265.295720 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -719.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.055475 (E_RNA) where: Base-Base interactions energy: -485.694 where: short stacking energy: -214.400 Base-Backbone interact. energy: -0.219 local terms energy: -233.142132 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -689.432147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.432147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.432147 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -211.342 Base-Backbone interact. energy: 1.359 local terms energy: -237.471144 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -641.689453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.689453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.689453 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -203.197 Base-Backbone interact. energy: 0.563 local terms energy: -214.388786 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -47.079 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -620.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.460599 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -196.864 Base-Backbone interact. energy: -0.774 local terms energy: -204.100225 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -535.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732359 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -155.708 Base-Backbone interact. energy: -1.363 local terms energy: -183.294065 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -423.573709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.573709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.573709 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -126.741 Base-Backbone interact. energy: 1.001 local terms energy: -164.611210 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -231.194404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.194404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.194404 (E_RNA) where: Base-Base interactions energy: -93.247 where: short stacking energy: -69.616 Base-Backbone interact. energy: 0.751 local terms energy: -138.698025 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -223.998222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998222 (E_RNA) where: Base-Base interactions energy: -74.124 where: short stacking energy: -55.469 Base-Backbone interact. energy: 0.234 local terms energy: -150.108085 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -203.110296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110296 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -60.455 Base-Backbone interact. energy: -1.139 local terms energy: -130.233273 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -801.285392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.285392 (E_RNA) where: Base-Base interactions energy: -532.343 where: short stacking energy: -245.181 Base-Backbone interact. energy: -1.993 local terms energy: -266.948964 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -710.788213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.788213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.788213 (E_RNA) where: Base-Base interactions energy: -481.455 where: short stacking energy: -213.273 Base-Backbone interact. energy: -2.465 local terms energy: -226.867869 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -54.816 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -703.537569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.537569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.537569 (E_RNA) where: Base-Base interactions energy: -475.261 where: short stacking energy: -218.605 Base-Backbone interact. energy: -2.159 local terms energy: -226.117277 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -59.826 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -663.181731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.181731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.181731 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.353 local terms energy: -233.194985 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -65.385 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -601.314497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314497 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.666 local terms energy: -210.156882 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -548.959144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959144 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.942 local terms energy: -187.564118 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -401.895302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.895302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.895302 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.580 local terms energy: -165.606973 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -253.555626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.555626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.555626 (E_RNA) where: Base-Base interactions energy: -106.280 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.882 local terms energy: -146.393440 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -211.192502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.192502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.192502 (E_RNA) where: Base-Base interactions energy: -72.231 where: short stacking energy: -69.226 Base-Backbone interact. energy: -0.026 local terms energy: -138.935880 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -231.068314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068314 (E_RNA) where: Base-Base interactions energy: -92.145 where: short stacking energy: -87.192 Base-Backbone interact. energy: 1.030 local terms energy: -139.953485 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -776.222814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.222814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.222814 (E_RNA) where: Base-Base interactions energy: -525.199 where: short stacking energy: -236.536 Base-Backbone interact. energy: -0.941 local terms energy: -250.082284 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -70.516 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: 124 Temperature: 0.950000 Total energy: -720.995336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.995336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995336 (E_RNA) where: Base-Base interactions energy: -487.800 where: short stacking energy: -212.490 Base-Backbone interact. energy: -2.738 local terms energy: -230.457818 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -61.587 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -706.223254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.223254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.223254 (E_RNA) where: Base-Base interactions energy: -476.031 where: short stacking energy: -200.916 Base-Backbone interact. energy: -1.408 local terms energy: -228.783772 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -26.427 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -666.282264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.282264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.282264 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -214.964 Base-Backbone interact. energy: -0.152 local terms energy: -230.732196 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -578.589408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589408 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -185.470 Base-Backbone interact. energy: -1.290 local terms energy: -199.645807 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -488.863110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.863110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.863110 (E_RNA) where: Base-Base interactions energy: -315.668 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.579 local terms energy: -172.615895 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.445 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -424.570867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.570867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.570867 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.172 local terms energy: -166.124619 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -16.739 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -268.334583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.334583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.334583 (E_RNA) where: Base-Base interactions energy: -118.625 where: short stacking energy: -81.398 Base-Backbone interact. energy: -1.473 local terms energy: -148.236317 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -221.767475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.767475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.767475 (E_RNA) where: Base-Base interactions energy: -70.910 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.991 local terms energy: -149.866052 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -203.435243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435243 (E_RNA) where: Base-Base interactions energy: -75.281 where: short stacking energy: -62.426 Base-Backbone interact. energy: -1.499 local terms energy: -126.655770 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: 1.122 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -763.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.409982 (E_RNA) where: Base-Base interactions energy: -519.312 where: short stacking energy: -227.964 Base-Backbone interact. energy: -1.272 local terms energy: -242.826380 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -731.229752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.229752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.229752 (E_RNA) where: Base-Base interactions energy: -487.446 where: short stacking energy: -203.602 Base-Backbone interact. energy: -0.792 local terms energy: -242.992144 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -676.161495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.161495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.161495 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -215.630 Base-Backbone interact. energy: -1.982 local terms energy: -228.572458 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -675.475698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.475698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.475698 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -228.810 Base-Backbone interact. energy: -0.927 local terms energy: -232.870304 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -71.306 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -586.140038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140038 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.778 local terms energy: -212.576376 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -515.315803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315803 (E_RNA) where: Base-Base interactions energy: -313.031 where: short stacking energy: -166.295 Base-Backbone interact. energy: -1.314 local terms energy: -200.970929 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -24.336 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -383.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.069601 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -113.425 Base-Backbone interact. energy: -1.045 local terms energy: -166.200457 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -24.906 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -270.646937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.646937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.646937 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -83.870 Base-Backbone interact. energy: 0.101 local terms energy: -146.675368 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -214.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.708009 (E_RNA) where: Base-Base interactions energy: -71.494 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.364 local terms energy: -142.850131 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: 3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -208.568126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.568126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.568126 (E_RNA) where: Base-Base interactions energy: -81.270 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.715 local terms energy: -126.583546 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -2.573 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -773.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.149343 (E_RNA) where: Base-Base interactions energy: -522.497 where: short stacking energy: -240.331 Base-Backbone interact. energy: -2.613 local terms energy: -248.040021 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -716.374433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.374433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.374433 (E_RNA) where: Base-Base interactions energy: -504.162 where: short stacking energy: -209.182 Base-Backbone interact. energy: 0.269 local terms energy: -212.481436 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.990 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -664.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.069274 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -212.223 Base-Backbone interact. energy: -2.073 local terms energy: -219.119497 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -667.069863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.069863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.069863 (E_RNA) where: Base-Base interactions energy: -452.096 where: short stacking energy: -203.730 Base-Backbone interact. energy: -0.417 local terms energy: -214.557719 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -55.005 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.477291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477291 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.838 local terms energy: -201.937650 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.277 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: 126 Temperature: 1.150000 Total energy: -556.559800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559800 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -176.377 Base-Backbone interact. energy: 4.396 local terms energy: -180.365561 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.349 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -387.607788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607788 (E_RNA) where: Base-Base interactions energy: -221.439 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.277 local terms energy: -165.892574 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -261.205275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.205275 (E_RNA) where: Base-Base interactions energy: -116.779 where: short stacking energy: -84.905 Base-Backbone interact. energy: 2.017 local terms energy: -146.443044 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -222.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.092540 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -82.337 Base-Backbone interact. energy: -0.192 local terms energy: -139.563813 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -3.846 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -233.770001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.770001 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.147 local terms energy: -149.429538 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -776.598798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.598798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.598798 (E_RNA) where: Base-Base interactions energy: -520.556 where: short stacking energy: -260.754 Base-Backbone interact. energy: -1.108 local terms energy: -254.934830 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -715.719272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.719272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.719272 (E_RNA) where: Base-Base interactions energy: -485.653 where: short stacking energy: -199.866 Base-Backbone interact. energy: -1.248 local terms energy: -228.818083 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -61.053 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -666.628297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.628297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.628297 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -208.327 Base-Backbone interact. energy: -0.239 local terms energy: -220.163590 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -59.666 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -676.428634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.428634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.428634 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -206.597 Base-Backbone interact. energy: -2.921 local terms energy: -231.003792 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -60.374 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -586.090480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090480 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.451 local terms energy: -193.143703 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -30.740 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -577.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112494 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -184.653 Base-Backbone interact. energy: -1.502 local terms energy: -189.109296 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -367.948248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.948248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.948248 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -109.412 Base-Backbone interact. energy: 2.184 local terms energy: -164.752600 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -273.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.772416 (E_RNA) where: Base-Base interactions energy: -130.671 where: short stacking energy: -104.197 Base-Backbone interact. energy: 0.380 local terms energy: -143.482113 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -11.678 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -242.371122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.371122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.371122 (E_RNA) where: Base-Base interactions energy: -114.530 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.695 local terms energy: -127.145850 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -199.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.987084 (E_RNA) where: Base-Base interactions energy: -66.571 where: short stacking energy: -56.211 Base-Backbone interact. energy: -1.449 local terms energy: -131.967536 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -781.689867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.689867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.689867 (E_RNA) where: Base-Base interactions energy: -528.607 where: short stacking energy: -248.549 Base-Backbone interact. energy: -2.772 local terms energy: -250.310623 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -714.304725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.304725 (E_RNA) where: Base-Base interactions energy: -496.079 where: short stacking energy: -211.709 Base-Backbone interact. energy: -0.716 local terms energy: -217.509652 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -700.026114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.026114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.026114 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -231.316 Base-Backbone interact. energy: -0.582 local terms energy: -240.553296 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -659.710281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.710281 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -191.089 Base-Backbone interact. energy: 0.146 local terms energy: -218.768057 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -630.618203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.618203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.618203 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -184.050 Base-Backbone interact. energy: -2.018 local terms energy: -210.023597 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -47.539 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: 128 Temperature: 1.150000 Total energy: -549.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093103 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.741 local terms energy: -197.369033 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -31.873 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -426.373216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.373216 (E_RNA) where: Base-Base interactions energy: -273.001 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.775 local terms energy: -152.597320 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -258.911807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.911807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.911807 (E_RNA) where: Base-Base interactions energy: -100.086 where: short stacking energy: -97.417 Base-Backbone interact. energy: 1.930 local terms energy: -160.755074 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -246.573077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573077 (E_RNA) where: Base-Base interactions energy: -96.438 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.657 local terms energy: -149.477867 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -2.913 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -209.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.324807 (E_RNA) where: Base-Base interactions energy: -71.475 where: short stacking energy: -70.789 Base-Backbone interact. energy: 0.270 local terms energy: -138.119675 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -795.060361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.060361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.060361 (E_RNA) where: Base-Base interactions energy: -535.978 where: short stacking energy: -241.064 Base-Backbone interact. energy: -2.026 local terms energy: -257.056445 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -72.370 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -711.274547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.274547 (E_RNA) where: Base-Base interactions energy: -498.066 where: short stacking energy: -214.046 Base-Backbone interact. energy: -1.634 local terms energy: -211.574659 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -691.972552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.972552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.972552 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -210.090 Base-Backbone interact. energy: -0.443 local terms energy: -224.675875 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -677.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.744880 (E_RNA) where: Base-Base interactions energy: -468.576 where: short stacking energy: -202.373 Base-Backbone interact. energy: -2.244 local terms energy: -206.924928 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -627.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.153493 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.436 local terms energy: -222.915480 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.399134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399134 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.713 local terms energy: -186.998633 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.624 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -397.244788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.244788 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -123.922 Base-Backbone interact. energy: -1.113 local terms energy: -189.673404 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -222.180141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.180141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.180141 (E_RNA) where: Base-Base interactions energy: -86.679 where: short stacking energy: -78.139 Base-Backbone interact. energy: 0.774 local terms energy: -136.274407 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -6.358 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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -228.670889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.670889 (E_RNA) where: Base-Base interactions energy: -101.009 where: short stacking energy: -59.132 Base-Backbone interact. energy: -1.133 local terms energy: -126.528351 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.275 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -210.197598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.197598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197598 (E_RNA) where: Base-Base interactions energy: -87.906 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.265 local terms energy: -122.026647 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -787.925944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.925944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.925944 (E_RNA) where: Base-Base interactions energy: -530.930 where: short stacking energy: -238.394 Base-Backbone interact. energy: -1.858 local terms energy: -255.138250 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -718.068144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.068144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.068144 (E_RNA) where: Base-Base interactions energy: -490.612 where: short stacking energy: -222.055 Base-Backbone interact. energy: -0.335 local terms energy: -227.121054 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -695.934392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.934392 (E_RNA) where: Base-Base interactions energy: -478.663 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.311 local terms energy: -216.960859 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -674.660616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.660616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.660616 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -206.731 Base-Backbone interact. energy: 4.695 local terms energy: -236.381972 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -65.825 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -618.210704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210704 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.212 local terms energy: -199.818519 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -514.633288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.633288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633288 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.265 local terms energy: -174.022286 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -31.650 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -411.801486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.801486 (E_RNA) where: Base-Base interactions energy: -233.715 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.627 local terms energy: -177.459403 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -250.932604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.932604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.932604 (E_RNA) where: Base-Base interactions energy: -102.613 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.464 local terms energy: -147.855494 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -25.969 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -223.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.286883 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -73.895 Base-Backbone interact. energy: -1.318 local terms energy: -138.061356 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -201.153072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.153072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.153072 (E_RNA) where: Base-Base interactions energy: -74.062 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.966 local terms energy: -126.124854 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -796.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.864651 (E_RNA) where: Base-Base interactions energy: -537.408 where: short stacking energy: -256.902 Base-Backbone interact. energy: -0.823 local terms energy: -258.633482 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -74.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -729.011251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.011251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.011251 (E_RNA) where: Base-Base interactions energy: -509.522 where: short stacking energy: -212.222 Base-Backbone interact. energy: -1.417 local terms energy: -218.071944 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -675.695503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.695503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.695503 (E_RNA) where: Base-Base interactions energy: -453.141 where: short stacking energy: -198.516 Base-Backbone interact. energy: -1.048 local terms energy: -221.506843 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -670.166997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.166997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.166997 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -204.574 Base-Backbone interact. energy: -1.769 local terms energy: -221.978412 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -605.787248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.787248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787248 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -178.466 Base-Backbone interact. energy: -1.805 local terms energy: -210.668782 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -33.178 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: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -554.432949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432949 (E_RNA) where: Base-Base interactions energy: -356.556 where: short stacking energy: -160.945 Base-Backbone interact. energy: -2.001 local terms energy: -195.876464 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -406.583528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.583528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.583528 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.605 local terms energy: -168.822994 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -247.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295490 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -81.198 Base-Backbone interact. energy: 1.279 local terms energy: -143.504723 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -10.119 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -214.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.377431 (E_RNA) where: Base-Base interactions energy: -70.605 where: short stacking energy: -54.609 Base-Backbone interact. energy: 2.046 local terms energy: -145.817977 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -202.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.747537 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -65.599 Base-Backbone interact. energy: 1.173 local terms energy: -131.301482 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: 5.516 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -790.710067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.710067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.710067 (E_RNA) where: Base-Base interactions energy: -535.559 where: short stacking energy: -261.844 Base-Backbone interact. energy: -2.089 local terms energy: -253.062518 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -730.550022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.550022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.550022 (E_RNA) where: Base-Base interactions energy: -497.791 where: short stacking energy: -200.479 Base-Backbone interact. energy: -1.637 local terms energy: -231.121799 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -59.245 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -694.539364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.539364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.539364 (E_RNA) where: Base-Base interactions energy: -463.213 where: short stacking energy: -227.896 Base-Backbone interact. energy: -0.290 local terms energy: -231.036505 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -30.983 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -653.587479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.587479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.587479 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.253 local terms energy: -214.399622 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -611.763440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763440 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -208.106 Base-Backbone interact. energy: -0.913 local terms energy: -211.386835 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -603.979697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979697 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.426 local terms energy: -195.064617 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -43.980 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -410.482612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.482612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.482612 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.356 local terms energy: -153.185178 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -31.352 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -295.024638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.024638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.024638 (E_RNA) where: Base-Base interactions energy: -144.948 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.437 local terms energy: -149.639364 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.171 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -204.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.392622 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.788 local terms energy: -122.138730 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -210.150280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.150280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.150280 (E_RNA) where: Base-Base interactions energy: -81.224 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.958 local terms energy: -127.968236 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -791.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.167875 (E_RNA) where: Base-Base interactions energy: -531.447 where: short stacking energy: -224.512 Base-Backbone interact. energy: -1.603 local terms energy: -258.118376 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -70.036 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -706.848352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848352 (E_RNA) where: Base-Base interactions energy: -455.219 where: short stacking energy: -223.136 Base-Backbone interact. energy: -0.180 local terms energy: -251.449836 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -692.458637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.458637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.458637 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -196.561 Base-Backbone interact. energy: -0.988 local terms energy: -218.684612 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -54.322 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -672.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.653952 (E_RNA) where: Base-Base interactions energy: -457.101 where: short stacking energy: -214.388 Base-Backbone interact. energy: -2.198 local terms energy: -213.354774 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -60.836 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: 133 Temperature: 1.100000 Total energy: -607.383498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383498 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -189.729 Base-Backbone interact. energy: -0.859 local terms energy: -214.227946 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -615.543291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.543291 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -181.051 Base-Backbone interact. energy: -0.365 local terms energy: -188.589608 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -450.577800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.577800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.577800 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.110 local terms energy: -179.651268 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -248.077867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.077867 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -94.849 Base-Backbone interact. energy: -0.522 local terms energy: -144.489036 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -22.376 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -228.209982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.209982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.209982 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.889 local terms energy: -132.852617 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -19.127 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -202.464609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.464609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.464609 (E_RNA) where: Base-Base interactions energy: -71.652 where: short stacking energy: -57.859 Base-Backbone interact. energy: -2.905 local terms energy: -127.906761 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -791.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.319038 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -241.582 Base-Backbone interact. energy: -0.878 local terms energy: -255.410361 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -718.309294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.309294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.309294 (E_RNA) where: Base-Base interactions energy: -478.784 where: short stacking energy: -238.214 Base-Backbone interact. energy: -2.446 local terms energy: -237.078887 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -697.317670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.317670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.317670 (E_RNA) where: Base-Base interactions energy: -458.341 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.872 local terms energy: -237.104640 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -58.976 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -685.415676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.415676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.415676 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -198.496 Base-Backbone interact. energy: -0.308 local terms energy: -226.168859 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -663.894893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.894893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.894893 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -201.495 Base-Backbone interact. energy: -1.598 local terms energy: -222.151659 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -567.326962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.326962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326962 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -184.555 Base-Backbone interact. energy: -1.242 local terms energy: -191.959812 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -44.565 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -485.834722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.834722 (E_RNA) where: Base-Base interactions energy: -304.405 where: short stacking energy: -138.226 Base-Backbone interact. energy: -2.089 local terms energy: -179.341181 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -272.042601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042601 (E_RNA) where: Base-Base interactions energy: -125.632 where: short stacking energy: -90.611 Base-Backbone interact. energy: -1.111 local terms energy: -145.300243 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -230.073866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.073866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.073866 (E_RNA) where: Base-Base interactions energy: -88.935 where: short stacking energy: -74.993 Base-Backbone interact. energy: 0.440 local terms energy: -141.578902 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -25.129 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -229.735309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735309 (E_RNA) where: Base-Base interactions energy: -93.007 where: short stacking energy: -55.882 Base-Backbone interact. energy: 1.114 local terms energy: -137.842310 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -779.118627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.118627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.118627 (E_RNA) where: Base-Base interactions energy: -518.236 where: short stacking energy: -245.582 Base-Backbone interact. energy: -1.122 local terms energy: -259.760788 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -72.066 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -707.570843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.570843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.570843 (E_RNA) where: Base-Base interactions energy: -472.143 where: short stacking energy: -214.816 Base-Backbone interact. energy: -1.600 local terms energy: -233.827841 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -28.601 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -708.898925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.898925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898925 (E_RNA) where: Base-Base interactions energy: -475.533 where: short stacking energy: -240.432 Base-Backbone interact. energy: -0.395 local terms energy: -232.970332 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -699.353251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.353251 (E_RNA) where: Base-Base interactions energy: -474.062 where: short stacking energy: -211.837 Base-Backbone interact. energy: -1.058 local terms energy: -224.232617 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -34.853 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -634.044892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.044892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.044892 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.353 local terms energy: -208.440292 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -559.514137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514137 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -171.138 Base-Backbone interact. energy: -2.447 local terms energy: -181.799429 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -481.799343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.799343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799343 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -139.700 Base-Backbone interact. energy: -2.599 local terms energy: -177.552943 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -23.974 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -256.242656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.242656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242656 (E_RNA) where: Base-Base interactions energy: -98.874 where: short stacking energy: -82.516 Base-Backbone interact. energy: -0.903 local terms energy: -156.465655 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -225.902266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902266 (E_RNA) where: Base-Base interactions energy: -84.677 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.574 local terms energy: -140.651467 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -202.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655279 (E_RNA) where: Base-Base interactions energy: -76.873 where: short stacking energy: -69.359 Base-Backbone interact. energy: 0.350 local terms energy: -126.131762 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: 2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -769.408930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.408930 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -243.719 Base-Backbone interact. energy: -0.259 local terms energy: -240.569352 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -699.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.452479 (E_RNA) where: Base-Base interactions energy: -470.042 where: short stacking energy: -207.064 Base-Backbone interact. energy: -1.110 local terms energy: -228.300821 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -707.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.432975 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.749 local terms energy: -220.472095 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -65.805 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -683.167854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.167854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.167854 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -213.011 Base-Backbone interact. energy: -0.297 local terms energy: -237.621280 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -71.278 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -665.796588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.796588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.796588 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -209.371 Base-Backbone interact. energy: -0.351 local terms energy: -205.115182 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -33.731 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -569.083230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083230 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.871 local terms energy: -208.561161 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -460.429306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429306 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -142.022 Base-Backbone interact. energy: -1.776 local terms energy: -164.462313 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -284.153337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.153337 (E_RNA) where: Base-Base interactions energy: -132.805 where: short stacking energy: -82.957 Base-Backbone interact. energy: 1.366 local terms energy: -152.714315 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -29.802 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -220.277558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.277558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.277558 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -75.877 Base-Backbone interact. energy: 1.849 local terms energy: -139.210759 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -208.045099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.045099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.045099 (E_RNA) where: Base-Base interactions energy: -65.559 where: short stacking energy: -60.197 Base-Backbone interact. energy: -1.166 local terms energy: -141.320132 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -791.376874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.376874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.376874 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -248.344 Base-Backbone interact. energy: -1.496 local terms energy: -251.389230 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -735.741357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.741357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.741357 (E_RNA) where: Base-Base interactions energy: -511.349 where: short stacking energy: -219.911 Base-Backbone interact. energy: -0.461 local terms energy: -223.931743 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -700.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669972 (E_RNA) where: Base-Base interactions energy: -476.482 where: short stacking energy: -208.398 Base-Backbone interact. energy: -2.109 local terms energy: -222.078756 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -676.587467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.587467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.587467 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -208.506 Base-Backbone interact. energy: -0.297 local terms energy: -240.001183 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -687.727943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.727943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.727943 (E_RNA) where: Base-Base interactions energy: -465.515 where: short stacking energy: -200.135 Base-Backbone interact. energy: -0.577 local terms energy: -221.635765 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -56.386 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -549.832720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832720 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -175.382 Base-Backbone interact. energy: 0.451 local terms energy: -187.848640 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -454.417252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.417252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.417252 (E_RNA) where: Base-Base interactions energy: -278.627 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.767 local terms energy: -175.023249 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -227.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557547 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -65.157 Base-Backbone interact. energy: 0.049 local terms energy: -150.289134 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -295.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.979432 (E_RNA) where: Base-Base interactions energy: -160.827 where: short stacking energy: -77.234 Base-Backbone interact. energy: -0.639 local terms energy: -134.513425 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -14.863 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -226.821578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821578 (E_RNA) where: Base-Base interactions energy: -93.208 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.716 local terms energy: -132.897288 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -788.307884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.307884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.307884 (E_RNA) where: Base-Base interactions energy: -537.531 where: short stacking energy: -243.452 Base-Backbone interact. energy: -0.505 local terms energy: -250.271665 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -746.882979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.882979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.882979 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -232.170 Base-Backbone interact. energy: 0.061 local terms energy: -236.995612 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -711.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.859954 (E_RNA) where: Base-Base interactions energy: -481.414 where: short stacking energy: -232.676 Base-Backbone interact. energy: 0.260 local terms energy: -230.706324 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -64.914 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -682.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.385989 (E_RNA) where: Base-Base interactions energy: -458.804 where: short stacking energy: -215.690 Base-Backbone interact. energy: -0.393 local terms energy: -223.188983 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -664.254192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.254192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.254192 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -214.569 Base-Backbone interact. energy: -0.566 local terms energy: -223.523896 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -545.924980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924980 (E_RNA) where: Base-Base interactions energy: -357.350 where: short stacking energy: -167.713 Base-Backbone interact. energy: -1.552 local terms energy: -187.022733 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -470.628057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.628057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.628057 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -146.276 Base-Backbone interact. energy: 0.685 local terms energy: -178.563374 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -222.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.015766 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -84.327 Base-Backbone interact. energy: 1.811 local terms energy: -134.383808 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -255.934479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.934479 (E_RNA) where: Base-Base interactions energy: -119.038 where: short stacking energy: -69.814 Base-Backbone interact. energy: 1.061 local terms energy: -137.957766 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -208.930672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.930672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.930672 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -55.803 Base-Backbone interact. energy: -2.384 local terms energy: -134.056044 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: 13.961 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -787.335186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.335186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.335186 (E_RNA) where: Base-Base interactions energy: -535.845 where: short stacking energy: -252.099 Base-Backbone interact. energy: -0.388 local terms energy: -251.102407 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -758.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.177662 (E_RNA) where: Base-Base interactions energy: -523.976 where: short stacking energy: -243.949 Base-Backbone interact. energy: -0.841 local terms energy: -233.360335 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -67.414 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -723.710961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.710961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.710961 (E_RNA) where: Base-Base interactions energy: -475.992 where: short stacking energy: -245.139 Base-Backbone interact. energy: -0.028 local terms energy: -247.691105 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -65.738 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: 139 Temperature: 1.050000 Total energy: -664.822718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.822718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.822718 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -207.243 Base-Backbone interact. energy: -0.264 local terms energy: -227.201962 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -642.815208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.815208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.815208 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.269 local terms energy: -221.958834 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -493.521494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.521494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521494 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -148.639 Base-Backbone interact. energy: -1.623 local terms energy: -174.644810 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -538.894772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894772 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -171.203 Base-Backbone interact. energy: -1.167 local terms energy: -184.332231 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -247.809935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.809935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.809935 (E_RNA) where: Base-Base interactions energy: -115.264 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.768 local terms energy: -131.778331 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -238.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.374701 (E_RNA) where: Base-Base interactions energy: -119.698 where: short stacking energy: -77.015 Base-Backbone interact. energy: -1.266 local terms energy: -117.410678 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -10.606 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: 139 Temperature: 1.350000 Total energy: -245.757056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757056 (E_RNA) where: Base-Base interactions energy: -118.990 where: short stacking energy: -82.710 Base-Backbone interact. energy: -0.579 local terms energy: -126.188291 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -12.985 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -766.880469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.880469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.880469 (E_RNA) where: Base-Base interactions energy: -520.468 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.031 local terms energy: -246.380620 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -39.278 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -778.789532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.789532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.789532 (E_RNA) where: Base-Base interactions energy: -527.050 where: short stacking energy: -241.693 Base-Backbone interact. energy: -2.275 local terms energy: -249.464893 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -713.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.621119 (E_RNA) where: Base-Base interactions energy: -476.825 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.197 local terms energy: -236.598334 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -68.614 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -664.696475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.696475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.696475 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -207.431 Base-Backbone interact. energy: -1.790 local terms energy: -210.280229 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -645.232862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.232862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.232862 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -208.473 Base-Backbone interact. energy: 2.276 local terms energy: -207.703734 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -506.106057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106057 (E_RNA) where: Base-Base interactions energy: -323.030 where: short stacking energy: -156.489 Base-Backbone interact. energy: -1.743 local terms energy: -181.333539 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -499.671854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671854 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -145.802 Base-Backbone interact. energy: 0.394 local terms energy: -177.404047 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -52.627 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -235.019422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.019422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.019422 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -84.458 Base-Backbone interact. energy: 1.731 local terms energy: -133.724868 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -246.800177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.800177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.800177 (E_RNA) where: Base-Base interactions energy: -83.246 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.881 local terms energy: -162.673383 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -11.140 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -224.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.938919 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -76.522 Base-Backbone interact. energy: -1.290 local terms energy: -137.011167 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -762.012031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.012031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.012031 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -235.917 Base-Backbone interact. energy: -1.127 local terms energy: -245.979009 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -769.923130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.923130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.923130 (E_RNA) where: Base-Base interactions energy: -523.631 where: short stacking energy: -238.510 Base-Backbone interact. energy: -0.092 local terms energy: -246.199803 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -682.795991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.795991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.795991 (E_RNA) where: Base-Base interactions energy: -455.051 where: short stacking energy: -222.132 Base-Backbone interact. energy: -1.703 local terms energy: -226.042105 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -31.166 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -673.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.511738 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -212.827 Base-Backbone interact. energy: -1.400 local terms energy: -239.749178 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -614.075686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075686 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -178.183 Base-Backbone interact. energy: -2.138 local terms energy: -193.635294 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.174 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -536.580649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.580649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580649 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -168.568 Base-Backbone interact. energy: -1.112 local terms energy: -180.999926 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -33.031 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -477.503721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.503721 (E_RNA) where: Base-Base interactions energy: -292.502 where: short stacking energy: -144.555 Base-Backbone interact. energy: 0.227 local terms energy: -185.228463 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -28.816 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -254.992708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.992708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.992708 (E_RNA) where: Base-Base interactions energy: -113.740 where: short stacking energy: -104.229 Base-Backbone interact. energy: 0.321 local terms energy: -141.573295 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -32.604 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -262.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.855057 (E_RNA) where: Base-Base interactions energy: -104.995 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.226 local terms energy: -157.634443 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -10.797 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -211.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.224530 (E_RNA) where: Base-Base interactions energy: -82.914 where: short stacking energy: -68.690 Base-Backbone interact. energy: -1.028 local terms energy: -127.282496 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -7.072 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -760.363681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.363681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.363681 (E_RNA) where: Base-Base interactions energy: -520.513 where: short stacking energy: -236.273 Base-Backbone interact. energy: -1.443 local terms energy: -238.407415 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -69.796 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: 142 Temperature: 0.950000 Total energy: -758.465570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.465570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.465570 (E_RNA) where: Base-Base interactions energy: -515.301 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.389 local terms energy: -242.775704 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -679.314871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.314871 (E_RNA) where: Base-Base interactions energy: -465.265 where: short stacking energy: -225.372 Base-Backbone interact. energy: -1.607 local terms energy: -212.443221 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -675.268092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.268092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.268092 (E_RNA) where: Base-Base interactions energy: -459.777 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.076 local terms energy: -215.415193 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -616.135621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.135621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135621 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -160.755 Base-Backbone interact. energy: 1.594 local terms energy: -208.541122 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -41.530 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527044 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -166.277 Base-Backbone interact. energy: -1.975 local terms energy: -184.871434 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -28.319 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -465.029619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.029619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029619 (E_RNA) where: Base-Base interactions energy: -273.929 where: short stacking energy: -137.891 Base-Backbone interact. energy: -1.104 local terms energy: -189.996541 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -26.070 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: 142 Temperature: 1.250000 Total energy: -221.028447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.028447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.028447 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.865 local terms energy: -138.519735 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -240.089713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089713 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -82.396 Base-Backbone interact. energy: -2.283 local terms energy: -129.671693 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: 0.327 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -210.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498121 (E_RNA) where: Base-Base interactions energy: -81.515 where: short stacking energy: -69.352 Base-Backbone interact. energy: 3.926 local terms energy: -132.909491 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -783.284321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.284321 (E_RNA) where: Base-Base interactions energy: -539.265 where: short stacking energy: -247.396 Base-Backbone interact. energy: -0.352 local terms energy: -243.666809 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -708.347510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.347510 (E_RNA) where: Base-Base interactions energy: -459.930 where: short stacking energy: -238.087 Base-Backbone interact. energy: -0.122 local terms energy: -248.296250 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -71.989 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: 143 Temperature: 1.000000 Total energy: -743.549901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.549901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.549901 (E_RNA) where: Base-Base interactions energy: -502.710 where: short stacking energy: -227.209 Base-Backbone interact. energy: -1.857 local terms energy: -238.982613 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -71.453 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: 143 Temperature: 1.050000 Total energy: -685.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.549698 (E_RNA) where: Base-Base interactions energy: -460.416 where: short stacking energy: -218.966 Base-Backbone interact. energy: -0.420 local terms energy: -224.713672 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -63.835 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -632.014139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.014139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.014139 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -189.347 Base-Backbone interact. energy: -0.536 local terms energy: -192.154061 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -526.539944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539944 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -171.638 Base-Backbone interact. energy: -1.859 local terms energy: -194.251053 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -495.823569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.823569 (E_RNA) where: Base-Base interactions energy: -313.332 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.700 local terms energy: -181.790961 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -269.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.227584 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -89.809 Base-Backbone interact. energy: -0.321 local terms energy: -150.210633 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -233.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.533796 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -89.844 Base-Backbone interact. energy: 0.693 local terms energy: -144.731595 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -204.666366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.666366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.666366 (E_RNA) where: Base-Base interactions energy: -89.191 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.972 local terms energy: -114.502686 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -783.339318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.339318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.339318 (E_RNA) where: Base-Base interactions energy: -537.163 where: short stacking energy: -248.696 Base-Backbone interact. energy: -0.503 local terms energy: -245.672996 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -706.858690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.858690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.858690 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -239.225 Base-Backbone interact. energy: -1.207 local terms energy: -246.816994 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -762.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.824621 (E_RNA) where: Base-Base interactions energy: -522.463 where: short stacking energy: -243.112 Base-Backbone interact. energy: -1.736 local terms energy: -238.625974 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -655.483780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.483780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.483780 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -191.172 Base-Backbone interact. energy: -1.407 local terms energy: -212.455660 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -58.729 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -634.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.288378 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -193.381 Base-Backbone interact. energy: -0.847 local terms energy: -208.905486 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -52.651 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -520.996862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.996862 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -176.164 Base-Backbone interact. energy: 0.555 local terms energy: -190.342290 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -41.205 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -502.459659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.459659 (E_RNA) where: Base-Base interactions energy: -308.088 where: short stacking energy: -162.229 Base-Backbone interact. energy: 5.449 local terms energy: -199.820857 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -293.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.768007 (E_RNA) where: Base-Base interactions energy: -122.207 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.778 local terms energy: -170.783245 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -235.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.486168 (E_RNA) where: Base-Base interactions energy: -98.762 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.977 local terms energy: -135.747443 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -206.520328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.520328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.520328 (E_RNA) where: Base-Base interactions energy: -87.693 where: short stacking energy: -62.008 Base-Backbone interact. energy: 0.094 local terms energy: -118.920802 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: 6.240 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -776.846032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.846032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.846032 (E_RNA) where: Base-Base interactions energy: -533.766 where: short stacking energy: -239.974 Base-Backbone interact. energy: -0.520 local terms energy: -242.560503 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -69.399 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -745.029027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.029027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.029027 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -226.425 Base-Backbone interact. energy: -1.196 local terms energy: -233.882854 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -673.979065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.979065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.979065 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -211.652 Base-Backbone interact. energy: -0.848 local terms energy: -230.474646 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -679.133515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.133515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.133515 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -212.740 Base-Backbone interact. energy: -0.969 local terms energy: -220.950798 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -54.687 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -650.651926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.651926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.651926 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -204.721 Base-Backbone interact. energy: -1.610 local terms energy: -222.318572 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -62.480 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -509.094340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.094340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094340 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -171.728 Base-Backbone interact. energy: 0.194 local terms energy: -189.557424 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -36.762 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -497.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884762 (E_RNA) where: Base-Base interactions energy: -302.751 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.934 local terms energy: -194.198951 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -313.243435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243435 (E_RNA) where: Base-Base interactions energy: -166.670 where: short stacking energy: -104.458 Base-Backbone interact. energy: -1.608 local terms energy: -144.965752 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -225.191250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.191250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191250 (E_RNA) where: Base-Base interactions energy: -91.642 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.625 local terms energy: -132.924670 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -213.494305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494305 (E_RNA) where: Base-Base interactions energy: -90.703 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.375 local terms energy: -122.416198 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: 5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -773.976562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.976562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.976562 (E_RNA) where: Base-Base interactions energy: -519.760 where: short stacking energy: -234.701 Base-Backbone interact. energy: -1.551 local terms energy: -252.665056 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -760.296840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.296840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.296840 (E_RNA) where: Base-Base interactions energy: -517.789 where: short stacking energy: -233.362 Base-Backbone interact. energy: -1.944 local terms energy: -240.564271 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -65.325 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -671.028444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.028444 (E_RNA) where: Base-Base interactions energy: -466.690 where: short stacking energy: -201.999 Base-Backbone interact. energy: -1.550 local terms energy: -202.788340 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -690.438426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.438426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.438426 (E_RNA) where: Base-Base interactions energy: -449.627 where: short stacking energy: -220.927 Base-Backbone interact. energy: -1.159 local terms energy: -239.652273 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -68.887 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -663.389667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.389667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.389667 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -188.507 Base-Backbone interact. energy: 1.519 local terms energy: -222.300653 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -46.924 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -488.883170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.883170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883170 (E_RNA) where: Base-Base interactions energy: -316.665 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.835 local terms energy: -171.383233 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -544.394640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394640 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -171.805 Base-Backbone interact. energy: 0.280 local terms energy: -188.799520 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -23.016 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -290.320367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.320367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.320367 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -87.997 Base-Backbone interact. energy: 1.308 local terms energy: -158.609583 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -18.561 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -206.678468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678468 (E_RNA) where: Base-Base interactions energy: -79.557 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.235 local terms energy: -126.885706 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -199.575551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.575551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575551 (E_RNA) where: Base-Base interactions energy: -54.678 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.498 local terms energy: -144.399455 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -769.490086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.490086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.490086 (E_RNA) where: Base-Base interactions energy: -517.498 where: short stacking energy: -250.581 Base-Backbone interact. energy: 0.022 local terms energy: -252.014243 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -751.507797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.507797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.507797 (E_RNA) where: Base-Base interactions energy: -523.697 where: short stacking energy: -236.937 Base-Backbone interact. energy: -1.458 local terms energy: -226.353501 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -695.213381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.213381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.213381 (E_RNA) where: Base-Base interactions energy: -470.062 where: short stacking energy: -186.343 Base-Backbone interact. energy: -3.946 local terms energy: -221.205916 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -648.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.606189 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.702 local terms energy: -223.216044 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -62.195 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -648.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678360 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.905 local terms energy: -236.670267 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -559.037254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037254 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -191.083 Base-Backbone interact. energy: -1.161 local terms energy: -194.749261 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -23.525 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -454.947635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.947635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947635 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -149.750 Base-Backbone interact. energy: 1.100 local terms energy: -169.200554 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.452 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -293.150358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.150358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150358 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -84.870 Base-Backbone interact. energy: -1.777 local terms energy: -143.152993 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -11.005 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -236.311522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.311522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.311522 (E_RNA) where: Base-Base interactions energy: -97.061 where: short stacking energy: -82.169 Base-Backbone interact. energy: 0.887 local terms energy: -140.137828 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -189.803096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.803096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.803096 (E_RNA) where: Base-Base interactions energy: -70.891 where: short stacking energy: -62.817 Base-Backbone interact. energy: 0.254 local terms energy: -119.165703 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: 6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -755.038206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.038206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.038206 (E_RNA) where: Base-Base interactions energy: -509.117 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.488 local terms energy: -245.433090 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -63.713 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -748.142271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.142271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.142271 (E_RNA) where: Base-Base interactions energy: -511.494 where: short stacking energy: -238.660 Base-Backbone interact. energy: -1.210 local terms energy: -235.437538 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -70.675 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -688.347470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.347470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.347470 (E_RNA) where: Base-Base interactions energy: -459.741 where: short stacking energy: -222.132 Base-Backbone interact. energy: -0.250 local terms energy: -228.357156 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -664.618152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.618152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.618152 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -190.810 Base-Backbone interact. energy: -2.144 local terms energy: -213.404800 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -655.262632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.262632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.262632 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -194.376 Base-Backbone interact. energy: -2.316 local terms energy: -202.914330 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165719 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -162.678 Base-Backbone interact. energy: -3.435 local terms energy: -185.371745 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -494.309297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309297 (E_RNA) where: Base-Base interactions energy: -303.207 where: short stacking energy: -155.113 Base-Backbone interact. energy: 2.048 local terms energy: -193.150074 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -39.571 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -283.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.433498 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.827 local terms energy: -122.674780 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -229.991351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.991351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991351 (E_RNA) where: Base-Base interactions energy: -87.248 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.575 local terms energy: -142.167792 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -214.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.799167 (E_RNA) where: Base-Base interactions energy: -83.031 where: short stacking energy: -65.087 Base-Backbone interact. energy: -1.386 local terms energy: -130.381587 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -6.454 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -768.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.684005 (E_RNA) where: Base-Base interactions energy: -520.374 where: short stacking energy: -241.294 Base-Backbone interact. energy: -0.846 local terms energy: -247.463866 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -69.744 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -759.316962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.316962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.316962 (E_RNA) where: Base-Base interactions energy: -509.535 where: short stacking energy: -239.858 Base-Backbone interact. energy: -0.883 local terms energy: -248.898767 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -706.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.644051 (E_RNA) where: Base-Base interactions energy: -467.936 where: short stacking energy: -220.550 Base-Backbone interact. energy: -0.995 local terms energy: -237.713726 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -666.005578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.005578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.005578 (E_RNA) where: Base-Base interactions energy: -454.312 where: short stacking energy: -209.943 Base-Backbone interact. energy: -2.568 local terms energy: -209.125990 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -644.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.210926 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -190.894 Base-Backbone interact. energy: -2.277 local terms energy: -212.911820 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -33.180 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -518.838392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.838392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.838392 (E_RNA) where: Base-Base interactions energy: -326.078 where: short stacking energy: -176.030 Base-Backbone interact. energy: 0.727 local terms energy: -193.487920 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -539.544691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544691 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -169.386 Base-Backbone interact. energy: -1.443 local terms energy: -201.201822 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -280.059534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.059534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.059534 (E_RNA) where: Base-Base interactions energy: -148.914 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.779 local terms energy: -130.366330 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -273.198760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.198760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.198760 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -78.630 Base-Backbone interact. energy: -1.525 local terms energy: -149.324411 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -230.008315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.008315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.008315 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -76.778 Base-Backbone interact. energy: 0.373 local terms energy: -125.449669 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -17.735 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -769.174351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.174351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.174351 (E_RNA) where: Base-Base interactions energy: -521.138 where: short stacking energy: -243.664 Base-Backbone interact. energy: -0.143 local terms energy: -247.893238 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -762.098877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098877 (E_RNA) where: Base-Base interactions energy: -520.202 where: short stacking energy: -247.494 Base-Backbone interact. energy: -0.806 local terms energy: -241.090771 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -685.070157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.070157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.070157 (E_RNA) where: Base-Base interactions energy: -467.288 where: short stacking energy: -218.481 Base-Backbone interact. energy: -1.489 local terms energy: -216.293368 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -629.971428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.971428 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -192.363 Base-Backbone interact. energy: -0.356 local terms energy: -207.365674 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -52.541 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -635.864963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.864963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.864963 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -214.875 Base-Backbone interact. energy: -1.762 local terms energy: -231.111670 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.777980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.777980 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.118 local terms energy: -193.541447 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -511.463576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.463576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463576 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.807 local terms energy: -191.155818 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -307.213231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.213231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.213231 (E_RNA) where: Base-Base interactions energy: -164.859 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.893 local terms energy: -141.461544 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -269.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624968 (E_RNA) where: Base-Base interactions energy: -132.860 where: short stacking energy: -63.415 Base-Backbone interact. energy: 0.045 local terms energy: -136.810263 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: 7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -245.021740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.021740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.021740 (E_RNA) where: Base-Base interactions energy: -121.308 where: short stacking energy: -68.378 Base-Backbone interact. energy: 0.303 local terms energy: -124.016440 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 9.713 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -765.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.225452 (E_RNA) where: Base-Base interactions energy: -519.906 where: short stacking energy: -234.237 Base-Backbone interact. energy: -1.991 local terms energy: -243.327879 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -773.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.291009 (E_RNA) where: Base-Base interactions energy: -522.768 where: short stacking energy: -249.076 Base-Backbone interact. energy: -1.160 local terms energy: -249.362451 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -697.182001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.182001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.182001 (E_RNA) where: Base-Base interactions energy: -458.223 where: short stacking energy: -229.691 Base-Backbone interact. energy: -0.291 local terms energy: -238.668202 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -67.472 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -660.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.570772 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -198.701 Base-Backbone interact. energy: -0.282 local terms energy: -232.233939 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -646.043973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.043973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.043973 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -203.199 Base-Backbone interact. energy: -2.001 local terms energy: -214.238055 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -500.592946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.592946 (E_RNA) where: Base-Base interactions energy: -321.925 where: short stacking energy: -168.812 Base-Backbone interact. energy: 0.151 local terms energy: -178.819656 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.948174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948174 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -160.067 Base-Backbone interact. energy: 0.330 local terms energy: -179.888841 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -290.483623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.483623 (E_RNA) where: Base-Base interactions energy: -153.992 where: short stacking energy: -88.776 Base-Backbone interact. energy: -1.274 local terms energy: -135.218234 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -217.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066092 (E_RNA) where: Base-Base interactions energy: -97.887 where: short stacking energy: -87.807 Base-Backbone interact. energy: 0.379 local terms energy: -119.558053 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -3.296 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -194.567557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.567557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.567557 (E_RNA) where: Base-Base interactions energy: -67.445 where: short stacking energy: -52.651 Base-Backbone interact. energy: -3.021 local terms energy: -124.101569 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: 6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -779.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.998420 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -257.190 Base-Backbone interact. energy: -0.768 local terms energy: -254.672243 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -775.624678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.624678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.624678 (E_RNA) where: Base-Base interactions energy: -519.232 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.070 local terms energy: -256.322491 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -69.627 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -673.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.791331 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -205.618 Base-Backbone interact. energy: -0.136 local terms energy: -229.911930 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -54.748 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -647.722110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.722110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.722110 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -220.843 Base-Backbone interact. energy: -1.615 local terms energy: -210.445834 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -630.118175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.118175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.118175 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -190.917 Base-Backbone interact. energy: -0.742 local terms energy: -207.107873 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -56.469 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -505.309690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309690 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.423 local terms energy: -207.009939 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -525.121376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121376 (E_RNA) where: Base-Base interactions energy: -327.687 where: short stacking energy: -167.717 Base-Backbone interact. energy: 1.318 local terms energy: -198.752179 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -280.450554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.450554 (E_RNA) where: Base-Base interactions energy: -125.621 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.230 local terms energy: -154.599122 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -204.725507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.725507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.725507 (E_RNA) where: Base-Base interactions energy: -64.259 where: short stacking energy: -42.483 Base-Backbone interact. energy: -1.806 local terms energy: -138.660366 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -212.853648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.853648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853648 (E_RNA) where: Base-Base interactions energy: -89.724 where: short stacking energy: -70.159 Base-Backbone interact. energy: -0.788 local terms energy: -122.340910 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -773.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.856508 (E_RNA) where: Base-Base interactions energy: -516.531 where: short stacking energy: -248.996 Base-Backbone interact. energy: -0.338 local terms energy: -256.987431 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -751.323734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.323734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.323734 (E_RNA) where: Base-Base interactions energy: -518.724 where: short stacking energy: -226.733 Base-Backbone interact. energy: -0.401 local terms energy: -232.199056 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -680.346500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.346500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.346500 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -202.056 Base-Backbone interact. energy: -0.576 local terms energy: -238.913046 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -63.721 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -658.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.534001 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -200.976 Base-Backbone interact. energy: -1.149 local terms energy: -207.195286 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -52.091 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: 153 Temperature: 1.100000 Total energy: -630.635340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.635340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.635340 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -190.045 Base-Backbone interact. energy: -1.461 local terms energy: -195.578718 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -490.647091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647091 (E_RNA) where: Base-Base interactions energy: -274.512 where: short stacking energy: -134.872 Base-Backbone interact. energy: 1.196 local terms energy: -217.330970 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -469.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059397 (E_RNA) where: Base-Base interactions energy: -283.366 where: short stacking energy: -151.654 Base-Backbone interact. energy: -1.928 local terms energy: -183.765712 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -41.843 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -287.935220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.935220 (E_RNA) where: Base-Base interactions energy: -143.041 where: short stacking energy: -109.511 Base-Backbone interact. energy: 0.671 local terms energy: -145.564506 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -258.190830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.190830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.190830 (E_RNA) where: Base-Base interactions energy: -96.798 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.717 local terms energy: -160.675815 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -11.125 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -206.693211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.693211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693211 (E_RNA) where: Base-Base interactions energy: -81.604 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.178 local terms energy: -124.910716 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -782.555193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.555193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.555193 (E_RNA) where: Base-Base interactions energy: -524.303 where: short stacking energy: -252.832 Base-Backbone interact. energy: -1.264 local terms energy: -256.988620 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -755.470709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.470709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.470709 (E_RNA) where: Base-Base interactions energy: -510.384 where: short stacking energy: -229.534 Base-Backbone interact. energy: -3.066 local terms energy: -242.020914 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -687.799808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.799808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.799808 (E_RNA) where: Base-Base interactions energy: -462.928 where: short stacking energy: -219.463 Base-Backbone interact. energy: -1.545 local terms energy: -223.326296 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -634.266189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.266189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.266189 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -188.992 Base-Backbone interact. energy: 0.197 local terms energy: -216.387342 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -57.189 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -612.452571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.452571 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -185.561 Base-Backbone interact. energy: -1.288 local terms energy: -198.950744 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -46.088 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -508.216036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216036 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -172.946 Base-Backbone interact. energy: 0.182 local terms energy: -191.854088 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -484.105192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.105192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.105192 (E_RNA) where: Base-Base interactions energy: -280.254 where: short stacking energy: -151.827 Base-Backbone interact. energy: -1.454 local terms energy: -202.396494 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -298.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.914618 (E_RNA) where: Base-Base interactions energy: -150.084 where: short stacking energy: -91.579 Base-Backbone interact. energy: -1.800 local terms energy: -147.030969 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -9.990 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -212.780517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.780517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.780517 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -66.669 Base-Backbone interact. energy: -1.867 local terms energy: -129.527232 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -0.561 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -225.579295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.579295 (E_RNA) where: Base-Base interactions energy: -73.530 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.868 local terms energy: -151.181703 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -776.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.432378 (E_RNA) where: Base-Base interactions energy: -518.961 where: short stacking energy: -248.998 Base-Backbone interact. energy: -2.044 local terms energy: -255.426741 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -772.717840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.717840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.717840 (E_RNA) where: Base-Base interactions energy: -523.805 where: short stacking energy: -236.735 Base-Backbone interact. energy: -1.150 local terms energy: -247.762138 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -682.211671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.211671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.211671 (E_RNA) where: Base-Base interactions energy: -456.163 where: short stacking energy: -222.034 Base-Backbone interact. energy: -2.397 local terms energy: -223.651854 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -60.494 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -663.414933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.414933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.414933 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -185.599 Base-Backbone interact. energy: -0.886 local terms energy: -228.511051 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -63.799 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -648.992372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.992372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992372 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -184.554 Base-Backbone interact. energy: -1.631 local terms energy: -209.941746 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -58.624 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -461.053319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.053319 (E_RNA) where: Base-Base interactions energy: -280.743 where: short stacking energy: -151.570 Base-Backbone interact. energy: -1.996 local terms energy: -178.313967 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -29.004 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -488.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103073 (E_RNA) where: Base-Base interactions energy: -303.836 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.859 local terms energy: -183.408740 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -288.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.750700 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -84.495 Base-Backbone interact. energy: -1.202 local terms energy: -143.972798 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -232.357618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.357618 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.512 local terms energy: -150.556375 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -212.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289387 (E_RNA) where: Base-Base interactions energy: -96.678 where: short stacking energy: -71.061 Base-Backbone interact. energy: 1.437 local terms energy: -117.048654 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -777.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.834097 (E_RNA) where: Base-Base interactions energy: -531.930 where: short stacking energy: -251.518 Base-Backbone interact. energy: -0.711 local terms energy: -245.193755 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -759.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.979808 (E_RNA) where: Base-Base interactions energy: -515.583 where: short stacking energy: -243.266 Base-Backbone interact. energy: -1.855 local terms energy: -242.541979 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -72.775 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: 156 Temperature: 1.000000 Total energy: -696.453333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453333 (E_RNA) where: Base-Base interactions energy: -455.124 where: short stacking energy: -210.666 Base-Backbone interact. energy: -0.488 local terms energy: -240.841357 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -64.776 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: 156 Temperature: 1.050000 Total energy: -665.836866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.836866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.836866 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.383 local terms energy: -230.745226 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -665.383690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.383690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.383690 (E_RNA) where: Base-Base interactions energy: -451.995 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.801 local terms energy: -212.587819 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -60.786 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -486.657794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.657794 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -153.189 Base-Backbone interact. energy: -1.132 local terms energy: -205.442148 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -40.626 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -515.714955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714955 (E_RNA) where: Base-Base interactions energy: -314.019 where: short stacking energy: -174.581 Base-Backbone interact. energy: 0.279 local terms energy: -201.974880 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -304.578609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578609 (E_RNA) where: Base-Base interactions energy: -161.313 where: short stacking energy: -86.210 Base-Backbone interact. energy: -1.297 local terms energy: -141.969125 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -225.300238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300238 (E_RNA) where: Base-Base interactions energy: -82.832 where: short stacking energy: -72.464 Base-Backbone interact. energy: 1.305 local terms energy: -143.773532 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -198.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.366502 (E_RNA) where: Base-Base interactions energy: -81.240 where: short stacking energy: -75.522 Base-Backbone interact. energy: -1.026 local terms energy: -116.101133 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -760.661765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.661765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.661765 (E_RNA) where: Base-Base interactions energy: -525.493 where: short stacking energy: -243.052 Base-Backbone interact. energy: 0.458 local terms energy: -235.626276 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -769.672370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.672370 (E_RNA) where: Base-Base interactions energy: -515.545 where: short stacking energy: -240.060 Base-Backbone interact. energy: -1.940 local terms energy: -252.187745 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -702.939894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.939894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.939894 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -212.780 Base-Backbone interact. energy: -1.344 local terms energy: -227.314070 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -679.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.641692 (E_RNA) where: Base-Base interactions energy: -449.217 where: short stacking energy: -190.727 Base-Backbone interact. energy: -1.806 local terms energy: -228.619382 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -653.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.716494 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -195.650 Base-Backbone interact. energy: -0.824 local terms energy: -233.697917 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -468.397437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.397437 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -164.315 Base-Backbone interact. energy: 0.234 local terms energy: -166.931645 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -473.960644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.960644 (E_RNA) where: Base-Base interactions energy: -282.855 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.569 local terms energy: -190.536823 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -32.084 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -292.521060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.521060 (E_RNA) where: Base-Base interactions energy: -136.888 where: short stacking energy: -90.951 Base-Backbone interact. energy: -2.998 local terms energy: -152.634767 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -233.551755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.551755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.551755 (E_RNA) where: Base-Base interactions energy: -93.588 where: short stacking energy: -78.038 Base-Backbone interact. energy: 0.944 local terms energy: -140.907975 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -210.584620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.584620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.584620 (E_RNA) where: Base-Base interactions energy: -93.244 where: short stacking energy: -80.505 Base-Backbone interact. energy: -2.567 local terms energy: -114.773092 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: 1.382 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: 158 Temperature: 0.900000 Total energy: -779.909791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.909791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.909791 (E_RNA) where: Base-Base interactions energy: -517.282 where: short stacking energy: -237.216 Base-Backbone interact. energy: -1.316 local terms energy: -261.311942 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -747.671616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.671616 (E_RNA) where: Base-Base interactions energy: -515.989 where: short stacking energy: -243.144 Base-Backbone interact. energy: -1.103 local terms energy: -230.580125 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -67.167 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -700.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.860842 (E_RNA) where: Base-Base interactions energy: -459.643 where: short stacking energy: -224.134 Base-Backbone interact. energy: -0.132 local terms energy: -241.085747 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -638.773953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.773953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773953 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -203.850 Base-Backbone interact. energy: -0.573 local terms energy: -213.641459 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -669.944732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.944732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.944732 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -209.020 Base-Backbone interact. energy: -0.154 local terms energy: -232.442534 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -450.374510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.374510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.374510 (E_RNA) where: Base-Base interactions energy: -279.148 where: short stacking energy: -128.768 Base-Backbone interact. energy: -1.039 local terms energy: -170.188348 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -489.402443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.402443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402443 (E_RNA) where: Base-Base interactions energy: -297.778 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.437 local terms energy: -191.188269 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -295.674330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.674330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.674330 (E_RNA) where: Base-Base interactions energy: -137.500 where: short stacking energy: -96.457 Base-Backbone interact. energy: 0.180 local terms energy: -158.354310 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -16.545 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -240.254268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.254268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.254268 (E_RNA) where: Base-Base interactions energy: -76.630 where: short stacking energy: -76.225 Base-Backbone interact. energy: -1.380 local terms energy: -162.244487 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -14.931 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -237.475236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.475236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.475236 (E_RNA) where: Base-Base interactions energy: -109.016 where: short stacking energy: -92.582 Base-Backbone interact. energy: -1.660 local terms energy: -126.798705 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -5.928 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -786.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.268036 (E_RNA) where: Base-Base interactions energy: -536.442 where: short stacking energy: -249.166 Base-Backbone interact. energy: -0.679 local terms energy: -249.147015 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -719.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.802378 (E_RNA) where: Base-Base interactions energy: -474.988 where: short stacking energy: -230.993 Base-Backbone interact. energy: -0.867 local terms energy: -243.947453 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -709.457692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.457692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.457692 (E_RNA) where: Base-Base interactions energy: -474.509 where: short stacking energy: -222.261 Base-Backbone interact. energy: -0.814 local terms energy: -234.134506 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -36.970 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -701.413824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.413824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.413824 (E_RNA) where: Base-Base interactions energy: -463.044 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.334 local terms energy: -238.036378 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -67.520 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -600.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716019 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -187.970 Base-Backbone interact. energy: -1.247 local terms energy: -192.923932 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -493.546650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.546650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.546650 (E_RNA) where: Base-Base interactions energy: -295.529 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.161 local terms energy: -197.856133 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -24.211 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -423.432134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.432134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.432134 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.831 local terms energy: -162.856108 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -342.935361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.935361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935361 (E_RNA) where: Base-Base interactions energy: -169.069 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.780 local terms energy: -173.086621 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -208.482527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.482527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.482527 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.521 local terms energy: -135.286007 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -198.944623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944623 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -70.617 Base-Backbone interact. energy: 1.902 local terms energy: -119.154271 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: 6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -787.442511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.442511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.442511 (E_RNA) where: Base-Base interactions energy: -528.926 where: short stacking energy: -249.473 Base-Backbone interact. energy: -1.646 local terms energy: -256.870501 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -729.353947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.353947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.353947 (E_RNA) where: Base-Base interactions energy: -489.060 where: short stacking energy: -231.129 Base-Backbone interact. energy: -0.399 local terms energy: -239.894720 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -69.544 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -708.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.059206 (E_RNA) where: Base-Base interactions energy: -478.136 where: short stacking energy: -206.925 Base-Backbone interact. energy: -1.493 local terms energy: -228.430286 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -56.055 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -709.533409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.533409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.533409 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -228.583 Base-Backbone interact. energy: -1.469 local terms energy: -232.084255 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -70.519 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -598.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.796437 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -182.031 Base-Backbone interact. energy: -0.332 local terms energy: -201.001180 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -504.181264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.181264 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -160.569 Base-Backbone interact. energy: 0.527 local terms energy: -191.918736 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -400.476893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.476893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.476893 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.515 local terms energy: -163.909453 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -355.936904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.936904 (E_RNA) where: Base-Base interactions energy: -215.672 where: short stacking energy: -119.231 Base-Backbone interact. energy: 0.083 local terms energy: -140.347497 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -220.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.721178 (E_RNA) where: Base-Base interactions energy: -81.178 where: short stacking energy: -77.986 Base-Backbone interact. energy: 0.002 local terms energy: -139.545250 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -205.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.261341 (E_RNA) where: Base-Base interactions energy: -77.825 where: short stacking energy: -76.635 Base-Backbone interact. energy: 4.282 local terms energy: -131.718557 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -8.680 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -772.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.807696 (E_RNA) where: Base-Base interactions energy: -529.739 where: short stacking energy: -243.874 Base-Backbone interact. energy: -2.361 local terms energy: -240.708189 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -729.730546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.730546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.730546 (E_RNA) where: Base-Base interactions energy: -482.865 where: short stacking energy: -235.290 Base-Backbone interact. energy: -0.888 local terms energy: -245.977490 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -720.783505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.783505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.783505 (E_RNA) where: Base-Base interactions energy: -490.328 where: short stacking energy: -221.137 Base-Backbone interact. energy: -0.138 local terms energy: -230.318110 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -683.013218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.013218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.013218 (E_RNA) where: Base-Base interactions energy: -457.620 where: short stacking energy: -205.152 Base-Backbone interact. energy: -1.441 local terms energy: -223.952682 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -590.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351593 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -171.702 Base-Backbone interact. energy: -1.119 local terms energy: -202.255789 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -467.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.296239 (E_RNA) where: Base-Base interactions energy: -284.265 where: short stacking energy: -137.572 Base-Backbone interact. energy: -1.482 local terms energy: -181.548857 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -459.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.008394 (E_RNA) where: Base-Base interactions energy: -283.327 where: short stacking energy: -152.147 Base-Backbone interact. energy: 2.222 local terms energy: -177.903570 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -22.254 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -288.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398225 (E_RNA) where: Base-Base interactions energy: -157.323 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.626 local terms energy: -130.449694 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -296.006935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.006935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006935 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -98.001 Base-Backbone interact. energy: 0.737 local terms energy: -148.744693 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -250.149176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.149176 (E_RNA) where: Base-Base interactions energy: -108.589 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.809 local terms energy: -140.751494 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -786.447048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.447048 (E_RNA) where: Base-Base interactions energy: -525.230 where: short stacking energy: -239.414 Base-Backbone interact. energy: 1.146 local terms energy: -262.363622 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -69.805 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -716.242911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.242911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.242911 (E_RNA) where: Base-Base interactions energy: -461.988 where: short stacking energy: -235.770 Base-Backbone interact. energy: -0.437 local terms energy: -253.818298 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -717.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.394017 (E_RNA) where: Base-Base interactions energy: -481.447 where: short stacking energy: -212.175 Base-Backbone interact. energy: -0.998 local terms energy: -234.949663 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -718.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.988714 (E_RNA) where: Base-Base interactions energy: -481.391 where: short stacking energy: -224.715 Base-Backbone interact. energy: -0.528 local terms energy: -237.069065 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -573.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.296184 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.812 local terms energy: -201.246129 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -46.093 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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -477.963160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963160 (E_RNA) where: Base-Base interactions energy: -299.559 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.817 local terms energy: -177.587244 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -461.955516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.955516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.955516 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.356 local terms energy: -189.766481 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -291.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.615543 (E_RNA) where: Base-Base interactions energy: -146.856 where: short stacking energy: -93.619 Base-Backbone interact. energy: -1.262 local terms energy: -143.497793 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -3.694 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -266.434192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.434192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.434192 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -80.996 Base-Backbone interact. energy: 2.453 local terms energy: -131.009270 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -10.461 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -248.807462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.807462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.807462 (E_RNA) where: Base-Base interactions energy: -131.579 where: short stacking energy: -74.874 Base-Backbone interact. energy: 0.571 local terms energy: -117.800062 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -1.943 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -787.566880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.566880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.566880 (E_RNA) where: Base-Base interactions energy: -529.895 where: short stacking energy: -235.755 Base-Backbone interact. energy: -2.265 local terms energy: -255.406846 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -72.519 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -754.286912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.286912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.286912 (E_RNA) where: Base-Base interactions energy: -508.545 where: short stacking energy: -242.744 Base-Backbone interact. energy: -1.241 local terms energy: -244.501108 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -684.190824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.190824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.190824 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -210.004 Base-Backbone interact. energy: 0.981 local terms energy: -236.331252 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -34.319 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -679.706220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.706220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.706220 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -204.320 Base-Backbone interact. energy: 0.701 local terms energy: -238.386630 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -60.957 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -579.173798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173798 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -175.508 Base-Backbone interact. energy: -1.166 local terms energy: -184.406988 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -451.105689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.105689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.105689 (E_RNA) where: Base-Base interactions energy: -281.745 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.381 local terms energy: -168.979574 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -38.105 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -450.840119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.840119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.840119 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -131.990 Base-Backbone interact. energy: 1.124 local terms energy: -181.426719 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -23.706 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -303.077526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.077526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.077526 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -94.689 Base-Backbone interact. energy: 2.422 local terms energy: -150.826027 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -233.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.086631 (E_RNA) where: Base-Base interactions energy: -84.808 where: short stacking energy: -82.096 Base-Backbone interact. energy: -0.997 local terms energy: -147.281497 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -228.484775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.484775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.484775 (E_RNA) where: Base-Base interactions energy: -107.815 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.452 local terms energy: -120.217855 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -10.983 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -779.586114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.586114 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -250.554 Base-Backbone interact. energy: -0.990 local terms energy: -244.384555 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -728.219291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.219291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.219291 (E_RNA) where: Base-Base interactions energy: -474.623 where: short stacking energy: -224.742 Base-Backbone interact. energy: -1.631 local terms energy: -251.965029 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -73.562 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -712.702951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.702951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.702951 (E_RNA) where: Base-Base interactions energy: -487.916 where: short stacking energy: -219.900 Base-Backbone interact. energy: -0.367 local terms energy: -224.419900 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -656.146283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.146283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.146283 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -201.485 Base-Backbone interact. energy: -0.336 local terms energy: -223.503606 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -596.168336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168336 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -176.842 Base-Backbone interact. energy: -2.179 local terms energy: -209.111006 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -523.105689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105689 (E_RNA) where: Base-Base interactions energy: -337.365 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.085 local terms energy: -185.655353 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -475.325990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.325990 (E_RNA) where: Base-Base interactions energy: -308.573 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.869 local terms energy: -165.884464 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -290.179221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.179221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179221 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -95.806 Base-Backbone interact. energy: -1.011 local terms energy: -147.455603 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -232.804986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.804986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.804986 (E_RNA) where: Base-Base interactions energy: -105.912 where: short stacking energy: -67.772 Base-Backbone interact. energy: -0.299 local terms energy: -126.593560 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -205.567311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.567311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.567311 (E_RNA) where: Base-Base interactions energy: -83.407 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.200 local terms energy: -121.959577 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: 4.341 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -770.192699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.192699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.192699 (E_RNA) where: Base-Base interactions energy: -515.514 where: short stacking energy: -240.601 Base-Backbone interact. energy: -1.863 local terms energy: -252.816146 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -752.724265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.724265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.724265 (E_RNA) where: Base-Base interactions energy: -502.525 where: short stacking energy: -233.129 Base-Backbone interact. energy: -0.483 local terms energy: -249.716011 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -38.148 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: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -725.887701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.887701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.887701 (E_RNA) where: Base-Base interactions energy: -492.276 where: short stacking energy: -221.317 Base-Backbone interact. energy: -2.199 local terms energy: -231.412560 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -31.370 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -659.466761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.466761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.466761 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -202.695 Base-Backbone interact. energy: -4.039 local terms energy: -217.128197 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -56.432 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -587.662994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662994 (E_RNA) where: Base-Base interactions energy: -372.507 where: short stacking energy: -162.446 Base-Backbone interact. energy: -4.417 local terms energy: -210.739580 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -491.592336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592336 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -159.991 Base-Backbone interact. energy: 0.019 local terms energy: -194.938747 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -464.780127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.780127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.780127 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.252 local terms energy: -161.506543 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -309.878588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.878588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.878588 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.945 local terms energy: -151.169045 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -254.662192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.662192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.662192 (E_RNA) where: Base-Base interactions energy: -117.849 where: short stacking energy: -77.124 Base-Backbone interact. energy: -1.541 local terms energy: -135.272714 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -209.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090862 (E_RNA) where: Base-Base interactions energy: -74.524 where: short stacking energy: -60.666 Base-Backbone interact. energy: -0.579 local terms energy: -133.987756 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -780.872160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.872160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.872160 (E_RNA) where: Base-Base interactions energy: -534.105 where: short stacking energy: -242.832 Base-Backbone interact. energy: -0.205 local terms energy: -246.562251 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -69.482 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -730.874613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.874613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874613 (E_RNA) where: Base-Base interactions energy: -479.613 where: short stacking energy: -220.154 Base-Backbone interact. energy: -0.750 local terms energy: -250.511562 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -68.726 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -721.428613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.428613 (E_RNA) where: Base-Base interactions energy: -494.626 where: short stacking energy: -223.425 Base-Backbone interact. energy: -0.844 local terms energy: -225.958784 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -66.014 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -656.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.861820 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.597 local terms energy: -231.078431 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -581.791030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791030 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -173.079 Base-Backbone interact. energy: -1.267 local terms energy: -189.075577 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -528.884710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.884710 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.940 local terms energy: -195.863764 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -504.602153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602153 (E_RNA) where: Base-Base interactions energy: -313.128 where: short stacking energy: -156.878 Base-Backbone interact. energy: -1.034 local terms energy: -190.440061 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -38.958 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -292.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.397428 (E_RNA) where: Base-Base interactions energy: -141.055 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.534 local terms energy: -150.807796 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -248.180912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.180912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.180912 (E_RNA) where: Base-Base interactions energy: -110.685 where: short stacking energy: -69.729 Base-Backbone interact. energy: -1.424 local terms energy: -136.071853 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -2.125 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -198.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.422160 (E_RNA) where: Base-Base interactions energy: -65.773 where: short stacking energy: -60.204 Base-Backbone interact. energy: 1.850 local terms energy: -134.499130 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -781.798345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.798345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.798345 (E_RNA) where: Base-Base interactions energy: -538.740 where: short stacking energy: -247.994 Base-Backbone interact. energy: -0.467 local terms energy: -242.591801 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -726.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506007 (E_RNA) where: Base-Base interactions energy: -484.432 where: short stacking energy: -219.633 Base-Backbone interact. energy: 0.245 local terms energy: -242.318678 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -65.558 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -721.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.381529 (E_RNA) where: Base-Base interactions energy: -487.242 where: short stacking energy: -232.916 Base-Backbone interact. energy: -1.550 local terms energy: -232.589809 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -662.894472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.894472 (E_RNA) where: Base-Base interactions energy: -449.822 where: short stacking energy: -199.723 Base-Backbone interact. energy: -3.918 local terms energy: -209.154681 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -58.513 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -608.330555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330555 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -187.231 Base-Backbone interact. energy: 0.445 local terms energy: -215.172083 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -46.307 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -537.130319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130319 (E_RNA) where: Base-Base interactions energy: -332.165 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.587 local terms energy: -204.378202 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -32.568 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -488.030756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.030756 (E_RNA) where: Base-Base interactions energy: -311.468 where: short stacking energy: -150.305 Base-Backbone interact. energy: -2.143 local terms energy: -174.420315 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -290.979106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.979106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.979106 (E_RNA) where: Base-Base interactions energy: -129.676 where: short stacking energy: -90.669 Base-Backbone interact. energy: -1.638 local terms energy: -159.665718 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -282.195610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.195610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.195610 (E_RNA) where: Base-Base interactions energy: -132.687 where: short stacking energy: -84.676 Base-Backbone interact. energy: 0.133 local terms energy: -149.641983 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -204.567185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.567185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.567185 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -56.118 Base-Backbone interact. energy: 0.049 local terms energy: -139.528409 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -762.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.395766 (E_RNA) where: Base-Base interactions energy: -508.458 where: short stacking energy: -233.772 Base-Backbone interact. energy: -1.660 local terms energy: -252.277848 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -68.604 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -735.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.551099 (E_RNA) where: Base-Base interactions energy: -489.262 where: short stacking energy: -222.665 Base-Backbone interact. energy: -0.766 local terms energy: -245.522520 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -712.092614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.092614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092614 (E_RNA) where: Base-Base interactions energy: -478.672 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.756 local terms energy: -232.665152 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -64.654 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -688.258011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.258011 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -220.491 Base-Backbone interact. energy: 0.073 local terms energy: -236.753960 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -601.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564523 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -182.012 Base-Backbone interact. energy: -0.773 local terms energy: -194.241392 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -32.800 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -551.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654170 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -184.712 Base-Backbone interact. energy: -0.227 local terms energy: -197.413537 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -475.706030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706030 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -142.265 Base-Backbone interact. energy: 3.318 local terms energy: -174.092021 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -299.696331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.696331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696331 (E_RNA) where: Base-Base interactions energy: -144.641 where: short stacking energy: -113.232 Base-Backbone interact. energy: 0.672 local terms energy: -155.727389 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -199.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.571838 (E_RNA) where: Base-Base interactions energy: -79.005 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.741 local terms energy: -119.826217 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: 5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -285.239912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.239912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.239912 (E_RNA) where: Base-Base interactions energy: -162.463 where: short stacking energy: -103.392 Base-Backbone interact. energy: 1.682 local terms energy: -124.458996 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -771.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900053 (E_RNA) where: Base-Base interactions energy: -530.728 where: short stacking energy: -241.165 Base-Backbone interact. energy: -0.712 local terms energy: -240.460265 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -729.748843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.748843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.748843 (E_RNA) where: Base-Base interactions energy: -483.144 where: short stacking energy: -228.688 Base-Backbone interact. energy: -0.930 local terms energy: -245.675099 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -70.739 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -693.763391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.763391 (E_RNA) where: Base-Base interactions energy: -470.779 where: short stacking energy: -213.110 Base-Backbone interact. energy: -1.362 local terms energy: -221.622581 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -63.031 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: 169 Temperature: 1.050000 Total energy: -673.787840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.787840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.787840 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -215.619 Base-Backbone interact. energy: 0.118 local terms energy: -228.599162 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -598.492149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492149 (E_RNA) where: Base-Base interactions energy: -397.006 where: short stacking energy: -192.735 Base-Backbone interact. energy: -0.768 local terms energy: -200.717814 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -521.054921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054921 (E_RNA) where: Base-Base interactions energy: -337.755 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.676 local terms energy: -182.623994 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -40.892 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -493.568500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.568500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568500 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.906 local terms energy: -167.514423 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -262.378959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.378959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.378959 (E_RNA) where: Base-Base interactions energy: -116.463 where: short stacking energy: -94.133 Base-Backbone interact. energy: -2.196 local terms energy: -143.719951 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -215.131885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.131885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.131885 (E_RNA) where: Base-Base interactions energy: -86.987 where: short stacking energy: -77.653 Base-Backbone interact. energy: 0.815 local terms energy: -128.959169 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -248.493717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.493717 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.716 local terms energy: -124.866322 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -779.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.886181 (E_RNA) where: Base-Base interactions energy: -527.649 where: short stacking energy: -251.325 Base-Backbone interact. energy: -0.518 local terms energy: -251.718818 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -713.295972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.295972 (E_RNA) where: Base-Base interactions energy: -484.540 where: short stacking energy: -223.273 Base-Backbone interact. energy: -0.109 local terms energy: -228.647496 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -713.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.888446 (E_RNA) where: Base-Base interactions energy: -479.541 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.889 local terms energy: -233.458852 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -61.172 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: 170 Temperature: 1.050000 Total energy: -657.032565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.032565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.032565 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -211.862 Base-Backbone interact. energy: -1.972 local terms energy: -219.700720 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -61.912 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -587.676027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676027 (E_RNA) where: Base-Base interactions energy: -381.748 where: short stacking energy: -176.366 Base-Backbone interact. energy: -1.080 local terms energy: -204.847573 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -52.058 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -493.327578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327578 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -145.686 Base-Backbone interact. energy: 1.099 local terms energy: -193.179595 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -482.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.935848 (E_RNA) where: Base-Base interactions energy: -306.036 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.022 local terms energy: -176.877583 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -242.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593631 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -82.220 Base-Backbone interact. energy: 0.555 local terms energy: -157.152176 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -291.264708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.264708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.264708 (E_RNA) where: Base-Base interactions energy: -156.054 where: short stacking energy: -105.929 Base-Backbone interact. energy: 0.828 local terms energy: -136.038851 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -200.838760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.838760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.838760 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -87.798 Base-Backbone interact. energy: 0.165 local terms energy: -109.174714 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -2.783 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -766.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.418709 (E_RNA) where: Base-Base interactions energy: -510.364 where: short stacking energy: -226.729 Base-Backbone interact. energy: -0.921 local terms energy: -255.134264 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -70.373 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -720.654685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.654685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.654685 (E_RNA) where: Base-Base interactions energy: -493.194 where: short stacking energy: -226.410 Base-Backbone interact. energy: -1.322 local terms energy: -226.139038 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -698.080607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.080607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.080607 (E_RNA) where: Base-Base interactions energy: -480.678 where: short stacking energy: -242.137 Base-Backbone interact. energy: -0.974 local terms energy: -216.429030 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -68.829 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -657.821659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.821659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.821659 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -201.808 Base-Backbone interact. energy: -1.243 local terms energy: -222.820696 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -49.978 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -623.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.811428 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -189.031 Base-Backbone interact. energy: -2.193 local terms energy: -209.859914 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -509.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463721 (E_RNA) where: Base-Base interactions energy: -320.281 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.077 local terms energy: -189.105489 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -479.948390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948390 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -146.846 Base-Backbone interact. energy: 2.981 local terms energy: -160.111107 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -295.336498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.336498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336498 (E_RNA) where: Base-Base interactions energy: -151.636 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.354 local terms energy: -143.346339 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -17.124 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: 171 Temperature: 1.300000 Total energy: -228.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.952349 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.682 local terms energy: -144.684506 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -3.077 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -217.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.311189 (E_RNA) where: Base-Base interactions energy: -71.957 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.630 local terms energy: -144.724486 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.063 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -773.477561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.477561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.477561 (E_RNA) where: Base-Base interactions energy: -531.557 where: short stacking energy: -245.704 Base-Backbone interact. energy: -0.106 local terms energy: -241.814567 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -718.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.801306 (E_RNA) where: Base-Base interactions energy: -495.887 where: short stacking energy: -217.095 Base-Backbone interact. energy: -0.683 local terms energy: -222.230617 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -699.111780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.111780 (E_RNA) where: Base-Base interactions energy: -468.399 where: short stacking energy: -228.654 Base-Backbone interact. energy: 0.341 local terms energy: -231.054401 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -641.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.360382 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -209.971 Base-Backbone interact. energy: -0.729 local terms energy: -203.385199 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -59.662 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -632.410709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.410709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.410709 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -192.302 Base-Backbone interact. energy: -2.528 local terms energy: -200.556916 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.724350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.724350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724350 (E_RNA) where: Base-Base interactions energy: -303.773 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.353 local terms energy: -188.598555 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -39.964 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -509.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542384 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -147.141 Base-Backbone interact. energy: -1.608 local terms energy: -180.978939 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -282.525652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.525652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525652 (E_RNA) where: Base-Base interactions energy: -145.109 where: short stacking energy: -97.656 Base-Backbone interact. energy: 0.461 local terms energy: -137.877613 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -214.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.792985 (E_RNA) where: Base-Base interactions energy: -76.511 where: short stacking energy: -76.511 Base-Backbone interact. energy: -0.056 local terms energy: -138.226755 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -212.910446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.910446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.910446 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.346 local terms energy: -119.115440 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -775.700274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.700274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.700274 (E_RNA) where: Base-Base interactions energy: -523.311 where: short stacking energy: -232.745 Base-Backbone interact. energy: -1.394 local terms energy: -250.994583 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -725.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.367341 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -229.277 Base-Backbone interact. energy: -1.684 local terms energy: -243.742631 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -62.145 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -690.800639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.800639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.800639 (E_RNA) where: Base-Base interactions energy: -464.643 where: short stacking energy: -233.686 Base-Backbone interact. energy: -0.351 local terms energy: -225.806433 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -687.847544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.847544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847544 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -212.281 Base-Backbone interact. energy: -0.843 local terms energy: -237.062396 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -64.499 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -585.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697458 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -203.109 Base-Backbone interact. energy: -1.172 local terms energy: -204.719545 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -472.014863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.014863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014863 (E_RNA) where: Base-Base interactions energy: -289.343 where: short stacking energy: -152.123 Base-Backbone interact. energy: -2.992 local terms energy: -179.679877 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -470.607665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.607665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.607665 (E_RNA) where: Base-Base interactions energy: -289.518 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.069 local terms energy: -181.021039 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -299.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.885809 (E_RNA) where: Base-Base interactions energy: -151.630 where: short stacking energy: -95.540 Base-Backbone interact. energy: 2.369 local terms energy: -150.625571 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -17.967 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: 173 Temperature: 1.300000 Total energy: -233.555898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.555898 (E_RNA) where: Base-Base interactions energy: -89.308 where: short stacking energy: -79.614 Base-Backbone interact. energy: 2.838 local terms energy: -147.085905 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -1.862 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -217.657825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657825 (E_RNA) where: Base-Base interactions energy: -77.963 where: short stacking energy: -57.458 Base-Backbone interact. energy: -0.348 local terms energy: -139.346450 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -771.064855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.064855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064855 (E_RNA) where: Base-Base interactions energy: -515.901 where: short stacking energy: -231.740 Base-Backbone interact. energy: -0.380 local terms energy: -254.783582 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -732.744923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.744923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.744923 (E_RNA) where: Base-Base interactions energy: -488.755 where: short stacking energy: -211.556 Base-Backbone interact. energy: -1.048 local terms energy: -242.941669 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -63.599 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -692.082894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.082894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.082894 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -229.173 Base-Backbone interact. energy: -1.071 local terms energy: -236.682493 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -653.219940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.219940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219940 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -210.100 Base-Backbone interact. energy: -0.779 local terms energy: -221.435975 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -54.851 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -619.429330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.429330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.429330 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.909 local terms energy: -191.862667 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -491.124675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124675 (E_RNA) where: Base-Base interactions energy: -293.724 where: short stacking energy: -138.903 Base-Backbone interact. energy: 0.392 local terms energy: -197.792258 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -449.628225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.628225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628225 (E_RNA) where: Base-Base interactions energy: -269.456 where: short stacking energy: -142.358 Base-Backbone interact. energy: 1.349 local terms energy: -181.521343 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -322.133944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.133944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.133944 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -116.790 Base-Backbone interact. energy: -1.495 local terms energy: -138.206294 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -17.020 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -220.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.085182 (E_RNA) where: Base-Base interactions energy: -98.267 where: short stacking energy: -84.882 Base-Backbone interact. energy: 2.742 local terms energy: -124.559387 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -2.545 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -229.449508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.449508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.449508 (E_RNA) where: Base-Base interactions energy: -99.473 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.777 local terms energy: -129.199943 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.507 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -765.474647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.474647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.474647 (E_RNA) where: Base-Base interactions energy: -521.410 where: short stacking energy: -234.340 Base-Backbone interact. energy: -1.099 local terms energy: -242.966306 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -68.792 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -704.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782002 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -230.001 Base-Backbone interact. energy: -0.533 local terms energy: -240.218974 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -726.099561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.099561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.099561 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -220.928 Base-Backbone interact. energy: -1.863 local terms energy: -233.128074 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -637.577310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.577310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.577310 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -195.621 Base-Backbone interact. energy: -0.358 local terms energy: -223.817542 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -575.537935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537935 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -148.274 Base-Backbone interact. energy: -1.865 local terms energy: -204.321071 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -476.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.662423 (E_RNA) where: Base-Base interactions energy: -289.425 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.651 local terms energy: -186.586355 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -28.058 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -437.173144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.173144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.173144 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -119.230 Base-Backbone interact. energy: 2.039 local terms energy: -157.818373 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -26.009 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -297.465344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.465344 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -91.415 Base-Backbone interact. energy: -1.421 local terms energy: -144.854445 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -19.634 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: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -296.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.328270 (E_RNA) where: Base-Base interactions energy: -125.194 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.992 local terms energy: -170.141918 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -218.807007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807007 (E_RNA) where: Base-Base interactions energy: -89.362 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.233 local terms energy: -129.211594 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -773.749057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.749057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.749057 (E_RNA) where: Base-Base interactions energy: -522.689 where: short stacking energy: -238.448 Base-Backbone interact. energy: -0.346 local terms energy: -250.714356 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -714.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.341079 (E_RNA) where: Base-Base interactions energy: -472.387 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.114 local terms energy: -241.839854 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -68.942 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -722.088102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.088102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.088102 (E_RNA) where: Base-Base interactions energy: -491.883 where: short stacking energy: -225.711 Base-Backbone interact. energy: 1.504 local terms energy: -231.709057 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -660.288789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.288789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.288789 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -200.022 Base-Backbone interact. energy: -1.957 local terms energy: -208.010937 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -56.099 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -566.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879782 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -156.397 Base-Backbone interact. energy: 4.482 local terms energy: -189.497851 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -28.492 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -498.926936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.926936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926936 (E_RNA) where: Base-Base interactions energy: -305.075 where: short stacking energy: -157.725 Base-Backbone interact. energy: 1.289 local terms energy: -195.141213 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -34.412 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -424.748937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.748937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.748937 (E_RNA) where: Base-Base interactions energy: -240.435 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.318 local terms energy: -183.995917 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -21.024 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -334.150381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.150381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150381 (E_RNA) where: Base-Base interactions energy: -184.524 where: short stacking energy: -107.953 Base-Backbone interact. energy: 1.075 local terms energy: -150.701071 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -14.712 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -278.012478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.012478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.012478 (E_RNA) where: Base-Base interactions energy: -124.807 where: short stacking energy: -87.113 Base-Backbone interact. energy: 2.198 local terms energy: -155.403659 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -221.310927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.310927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.310927 (E_RNA) where: Base-Base interactions energy: -86.769 where: short stacking energy: -81.614 Base-Backbone interact. energy: -1.095 local terms energy: -133.446697 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -788.432902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.432902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.432902 (E_RNA) where: Base-Base interactions energy: -550.361 where: short stacking energy: -252.524 Base-Backbone interact. energy: -1.983 local terms energy: -236.089724 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -738.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.552620 (E_RNA) where: Base-Base interactions energy: -501.659 where: short stacking energy: -237.604 Base-Backbone interact. energy: -0.322 local terms energy: -236.570721 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -696.808964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.808964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.808964 (E_RNA) where: Base-Base interactions energy: -456.593 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.449 local terms energy: -239.766819 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -66.963 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -669.972967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.972967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.972967 (E_RNA) where: Base-Base interactions energy: -451.811 where: short stacking energy: -204.437 Base-Backbone interact. energy: -1.011 local terms energy: -217.150929 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -60.369 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -592.712035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712035 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -186.604 Base-Backbone interact. energy: -1.007 local terms energy: -198.102905 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -457.786463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.786463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786463 (E_RNA) where: Base-Base interactions energy: -285.955 where: short stacking energy: -140.444 Base-Backbone interact. energy: -1.752 local terms energy: -170.079479 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -23.964 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -461.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.483044 (E_RNA) where: Base-Base interactions energy: -277.838 where: short stacking energy: -140.961 Base-Backbone interact. energy: 0.262 local terms energy: -183.906384 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -287.232837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.232837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.232837 (E_RNA) where: Base-Base interactions energy: -136.947 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.787 local terms energy: -149.498884 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -11.684 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -283.531993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.531993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531993 (E_RNA) where: Base-Base interactions energy: -147.854 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.459 local terms energy: -135.218431 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 0.225 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: 177 Temperature: 1.350000 Total energy: -202.597304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.597304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.597304 (E_RNA) where: Base-Base interactions energy: -70.847 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.721 local terms energy: -131.029341 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -767.535862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.535862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.535862 (E_RNA) where: Base-Base interactions energy: -524.057 where: short stacking energy: -245.121 Base-Backbone interact. energy: -0.796 local terms energy: -242.683429 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -32.069 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -734.263227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.263227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.263227 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -223.412 Base-Backbone interact. energy: -0.491 local terms energy: -234.169615 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -672.188555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.188555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.188555 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -204.251 Base-Backbone interact. energy: 0.231 local terms energy: -232.276818 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -657.303318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.303318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.303318 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -200.134 Base-Backbone interact. energy: -0.872 local terms energy: -222.501791 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -587.814089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814089 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -160.156 Base-Backbone interact. energy: -2.912 local terms energy: -209.678185 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -39.898 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -578.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167596 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -194.362 Base-Backbone interact. energy: -0.824 local terms energy: -195.042515 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -469.267854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.267854 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.013 local terms energy: -171.915070 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -306.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741889 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -94.393 Base-Backbone interact. energy: -0.371 local terms energy: -157.767407 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -211.639102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.639102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.639102 (E_RNA) where: Base-Base interactions energy: -93.480 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.424 local terms energy: -117.735296 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -228.788496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788496 (E_RNA) where: Base-Base interactions energy: -115.841 where: short stacking energy: -57.451 Base-Backbone interact. energy: 0.678 local terms energy: -113.625553 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: 6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -759.981915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.981915 (E_RNA) where: Base-Base interactions energy: -504.930 where: short stacking energy: -233.209 Base-Backbone interact. energy: -1.676 local terms energy: -253.375573 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -740.338354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.338354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.338354 (E_RNA) where: Base-Base interactions energy: -519.922 where: short stacking energy: -221.700 Base-Backbone interact. energy: -1.255 local terms energy: -219.160638 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -29.358 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -715.078773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.078773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.078773 (E_RNA) where: Base-Base interactions energy: -480.465 where: short stacking energy: -225.433 Base-Backbone interact. energy: -1.460 local terms energy: -233.153450 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -672.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.922384 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -211.327 Base-Backbone interact. energy: -1.473 local terms energy: -229.552826 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -629.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.792662 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -192.722 Base-Backbone interact. energy: -1.286 local terms energy: -228.972306 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -31.297 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -545.262237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.262237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262237 (E_RNA) where: Base-Base interactions energy: -348.973 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.229 local terms energy: -196.060566 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -495.976972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.976972 (E_RNA) where: Base-Base interactions energy: -315.352 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.287 local terms energy: -180.337208 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -278.688867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.688867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.688867 (E_RNA) where: Base-Base interactions energy: -131.459 where: short stacking energy: -95.173 Base-Backbone interact. energy: -1.140 local terms energy: -146.089678 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -212.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061870 (E_RNA) where: Base-Base interactions energy: -92.644 where: short stacking energy: -85.043 Base-Backbone interact. energy: -1.047 local terms energy: -118.370892 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -4.043 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -274.817761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.817761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.817761 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.308 local terms energy: -138.037011 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -763.988330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.988330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.988330 (E_RNA) where: Base-Base interactions energy: -525.284 where: short stacking energy: -243.449 Base-Backbone interact. energy: -0.830 local terms energy: -237.873846 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -747.419330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.419330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.419330 (E_RNA) where: Base-Base interactions energy: -498.044 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.520 local terms energy: -248.854989 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -66.846 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -690.306868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.306868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.306868 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -211.073 Base-Backbone interact. energy: -1.020 local terms energy: -234.966744 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -62.531 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -712.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.659978 (E_RNA) where: Base-Base interactions energy: -475.897 where: short stacking energy: -215.369 Base-Backbone interact. energy: -0.185 local terms energy: -236.577884 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -621.878324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.878324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.878324 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -204.943 Base-Backbone interact. energy: -0.769 local terms energy: -195.447168 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -506.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641857 (E_RNA) where: Base-Base interactions energy: -328.099 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.640 local terms energy: -177.903822 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -38.225 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -491.479727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.479727 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.944 local terms energy: -189.035198 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -294.639100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.639100 (E_RNA) where: Base-Base interactions energy: -145.176 where: short stacking energy: -102.895 Base-Backbone interact. energy: -0.253 local terms energy: -149.209822 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -284.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.372746 (E_RNA) where: Base-Base interactions energy: -125.646 where: short stacking energy: -93.503 Base-Backbone interact. energy: 0.643 local terms energy: -159.369599 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -207.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.085047 (E_RNA) where: Base-Base interactions energy: -97.394 where: short stacking energy: -74.794 Base-Backbone interact. energy: 0.043 local terms energy: -109.733432 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: 8.770 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -772.376855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.376855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.376855 (E_RNA) where: Base-Base interactions energy: -523.774 where: short stacking energy: -234.842 Base-Backbone interact. energy: -0.146 local terms energy: -248.456464 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -753.725322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.725322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.725322 (E_RNA) where: Base-Base interactions energy: -506.694 where: short stacking energy: -235.490 Base-Backbone interact. energy: -0.708 local terms energy: -246.323167 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -693.184540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.184540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.184540 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -216.782 Base-Backbone interact. energy: -1.616 local terms energy: -232.084512 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -670.882326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.882326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.882326 (E_RNA) where: Base-Base interactions energy: -465.279 where: short stacking energy: -210.571 Base-Backbone interact. energy: -0.119 local terms energy: -205.484642 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -632.901736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.901736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.901736 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -200.760 Base-Backbone interact. energy: -1.552 local terms energy: -212.738060 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -497.602993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.602993 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -143.773 Base-Backbone interact. energy: -1.433 local terms energy: -182.072786 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.710570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.710570 (E_RNA) where: Base-Base interactions energy: -334.766 where: short stacking energy: -170.010 Base-Backbone interact. energy: 0.761 local terms energy: -188.705362 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -28.382 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -288.694141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694141 (E_RNA) where: Base-Base interactions energy: -149.446 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.588 local terms energy: -138.660616 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -274.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.571121 (E_RNA) where: Base-Base interactions energy: -136.052 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.100 local terms energy: -138.419113 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -247.371615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371615 (E_RNA) where: Base-Base interactions energy: -133.993 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.424 local terms energy: -112.954737 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -754.437454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.437454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.437454 (E_RNA) where: Base-Base interactions energy: -510.910 where: short stacking energy: -236.082 Base-Backbone interact. energy: -0.710 local terms energy: -242.816923 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -742.750569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.750569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.750569 (E_RNA) where: Base-Base interactions energy: -510.113 where: short stacking energy: -226.825 Base-Backbone interact. energy: 0.249 local terms energy: -232.885882 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -703.022176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.022176 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -212.208 Base-Backbone interact. energy: -0.671 local terms energy: -228.718471 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -678.818534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.818534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.818534 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -210.201 Base-Backbone interact. energy: -0.933 local terms energy: -234.423209 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -641.953672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.953672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.953672 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -185.695 Base-Backbone interact. energy: -0.998 local terms energy: -204.289105 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.014 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.585831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585831 (E_RNA) where: Base-Base interactions energy: -337.932 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.155 local terms energy: -184.498783 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -515.536070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536070 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -158.106 Base-Backbone interact. energy: 0.647 local terms energy: -186.983769 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -285.620088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.620088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.620088 (E_RNA) where: Base-Base interactions energy: -145.789 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.258 local terms energy: -139.573470 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -11.854 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -247.926575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.926575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.926575 (E_RNA) where: Base-Base interactions energy: -127.836 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.527 local terms energy: -119.563093 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -282.118223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.118223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.118223 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -100.857 Base-Backbone interact. energy: -3.139 local terms energy: -135.217909 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -750.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.629029 (E_RNA) where: Base-Base interactions energy: -509.353 where: short stacking energy: -232.424 Base-Backbone interact. energy: -2.165 local terms energy: -239.110484 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -63.328 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -746.281551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.281551 (E_RNA) where: Base-Base interactions energy: -514.643 where: short stacking energy: -247.305 Base-Backbone interact. energy: -1.110 local terms energy: -230.528303 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -725.067443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.067443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.067443 (E_RNA) where: Base-Base interactions energy: -497.028 where: short stacking energy: -240.871 Base-Backbone interact. energy: -1.092 local terms energy: -226.946530 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -71.919 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: 183 Temperature: 1.050000 Total energy: -670.302054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.302054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.302054 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -210.009 Base-Backbone interact. energy: -1.663 local terms energy: -233.961793 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -37.371 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -615.697026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.697026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697026 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.205 local terms energy: -217.488070 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.608 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -516.496659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496659 (E_RNA) where: Base-Base interactions energy: -308.332 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.032 local terms energy: -208.132781 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -492.305568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305568 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.830 local terms energy: -195.119184 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -45.131 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -291.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.293850 (E_RNA) where: Base-Base interactions energy: -146.982 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.517 local terms energy: -143.795002 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -227.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.774674 (E_RNA) where: Base-Base interactions energy: -90.028 where: short stacking energy: -79.854 Base-Backbone interact. energy: 0.854 local terms energy: -138.600213 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -243.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.768390 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.089 local terms energy: -120.686612 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -753.767237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.767237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767237 (E_RNA) where: Base-Base interactions energy: -513.606 where: short stacking energy: -245.777 Base-Backbone interact. energy: -0.651 local terms energy: -239.510716 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -725.055418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.055418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.055418 (E_RNA) where: Base-Base interactions energy: -494.968 where: short stacking energy: -211.649 Base-Backbone interact. energy: -2.155 local terms energy: -227.932244 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -42.655 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -717.638121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.638121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.638121 (E_RNA) where: Base-Base interactions energy: -472.388 where: short stacking energy: -210.531 Base-Backbone interact. energy: -1.521 local terms energy: -243.728477 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -61.920 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -653.861922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.861922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.861922 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -198.227 Base-Backbone interact. energy: 1.714 local terms energy: -224.523348 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -605.263265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263265 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -175.279 Base-Backbone interact. energy: -2.791 local terms energy: -200.124681 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -508.507912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507912 (E_RNA) where: Base-Base interactions energy: -315.767 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.583 local terms energy: -192.157799 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -498.092348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.092348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.092348 (E_RNA) where: Base-Base interactions energy: -309.674 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.726 local terms energy: -187.692690 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -307.019236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019236 (E_RNA) where: Base-Base interactions energy: -159.756 where: short stacking energy: -100.813 Base-Backbone interact. energy: 1.007 local terms energy: -148.270574 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -261.737769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.737769 (E_RNA) where: Base-Base interactions energy: -146.241 where: short stacking energy: -94.122 Base-Backbone interact. energy: 2.084 local terms energy: -117.580730 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -209.698455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.698455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.698455 (E_RNA) where: Base-Base interactions energy: -70.400 where: short stacking energy: -40.958 Base-Backbone interact. energy: 1.990 local terms energy: -141.287692 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -759.841899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.841899 (E_RNA) where: Base-Base interactions energy: -509.080 where: short stacking energy: -229.337 Base-Backbone interact. energy: -1.392 local terms energy: -249.369245 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -764.437555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.437555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.437555 (E_RNA) where: Base-Base interactions energy: -517.000 where: short stacking energy: -244.673 Base-Backbone interact. energy: -0.800 local terms energy: -246.637232 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -70.728 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -723.204304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.204304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.204304 (E_RNA) where: Base-Base interactions energy: -485.161 where: short stacking energy: -216.316 Base-Backbone interact. energy: -0.829 local terms energy: -237.213672 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -654.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.329771 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -204.991 Base-Backbone interact. energy: -1.209 local terms energy: -214.028069 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -616.137702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.137702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137702 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.163 local terms energy: -222.182428 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -504.077351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.077351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.077351 (E_RNA) where: Base-Base interactions energy: -326.385 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.045 local terms energy: -176.647019 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -487.446611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.446611 (E_RNA) where: Base-Base interactions energy: -297.025 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.526 local terms energy: -189.895604 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -313.489948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.489948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.489948 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.587 local terms energy: -164.526162 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -253.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690274 (E_RNA) where: Base-Base interactions energy: -114.391 where: short stacking energy: -65.294 Base-Backbone interact. energy: -1.526 local terms energy: -137.773421 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -201.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.939503 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -76.807 Base-Backbone interact. energy: 3.638 local terms energy: -127.541082 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -767.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.158523 (E_RNA) where: Base-Base interactions energy: -519.615 where: short stacking energy: -233.049 Base-Backbone interact. energy: -0.191 local terms energy: -247.352537 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -730.050853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.050853 (E_RNA) where: Base-Base interactions energy: -497.819 where: short stacking energy: -225.758 Base-Backbone interact. energy: -2.027 local terms energy: -230.204270 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -685.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.656479 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -206.763 Base-Backbone interact. energy: -2.239 local terms energy: -236.131265 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -706.688232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.688232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.688232 (E_RNA) where: Base-Base interactions energy: -487.004 where: short stacking energy: -220.397 Base-Backbone interact. energy: -0.880 local terms energy: -218.803464 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -605.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997519 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -201.300 Base-Backbone interact. energy: -1.708 local terms energy: -205.280433 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -525.398597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398597 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.734 local terms energy: -180.950265 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -463.466368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.466368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466368 (E_RNA) where: Base-Base interactions energy: -289.506 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.855 local terms energy: -173.105181 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -319.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.168682 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -98.809 Base-Backbone interact. energy: 0.674 local terms energy: -140.852176 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -231.506298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506298 (E_RNA) where: Base-Base interactions energy: -80.884 where: short stacking energy: -75.228 Base-Backbone interact. energy: -1.217 local terms energy: -149.405537 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.126 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -265.721814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.721814 (E_RNA) where: Base-Base interactions energy: -132.721 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.091 local terms energy: -132.910028 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -763.721377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.721377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.721377 (E_RNA) where: Base-Base interactions energy: -526.290 where: short stacking energy: -229.711 Base-Backbone interact. energy: -2.226 local terms energy: -235.205191 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -69.796 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: 187 Temperature: 0.950000 Total energy: -742.302233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.302233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.302233 (E_RNA) where: Base-Base interactions energy: -506.248 where: short stacking energy: -232.425 Base-Backbone interact. energy: -1.387 local terms energy: -234.667531 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -36.624 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -692.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.905624 (E_RNA) where: Base-Base interactions energy: -471.289 where: short stacking energy: -198.361 Base-Backbone interact. energy: 0.516 local terms energy: -222.133475 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -31.884 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -699.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.971398 (E_RNA) where: Base-Base interactions energy: -476.822 where: short stacking energy: -218.480 Base-Backbone interact. energy: -1.638 local terms energy: -221.512024 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -59.956 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -648.501837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.501837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.501837 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.837 local terms energy: -218.876909 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -25.091 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -491.105158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.105158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.105158 (E_RNA) where: Base-Base interactions energy: -303.029 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.576 local terms energy: -187.499602 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -41.146 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -491.210425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.210425 (E_RNA) where: Base-Base interactions energy: -316.491 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.276 local terms energy: -174.443471 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -330.318908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.318908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318908 (E_RNA) where: Base-Base interactions energy: -168.720 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.020 local terms energy: -161.578866 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -216.712261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.712261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712261 (E_RNA) where: Base-Base interactions energy: -78.885 where: short stacking energy: -71.091 Base-Backbone interact. energy: 1.775 local terms energy: -139.601980 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -249.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.106676 (E_RNA) where: Base-Base interactions energy: -121.001 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.719 local terms energy: -127.386909 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: 2.899 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -775.559377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.559377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.559377 (E_RNA) where: Base-Base interactions energy: -531.082 where: short stacking energy: -227.118 Base-Backbone interact. energy: -1.182 local terms energy: -243.294767 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -35.088 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -769.318203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.318203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.318203 (E_RNA) where: Base-Base interactions energy: -522.227 where: short stacking energy: -242.006 Base-Backbone interact. energy: -0.218 local terms energy: -246.873390 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -695.915772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.915772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.915772 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -205.586 Base-Backbone interact. energy: 0.903 local terms energy: -232.788491 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -58.392 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -684.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.892283 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -223.817 Base-Backbone interact. energy: -0.249 local terms energy: -209.567927 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -634.379079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.379079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.379079 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -180.999 Base-Backbone interact. energy: -0.742 local terms energy: -215.542449 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -494.080052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080052 (E_RNA) where: Base-Base interactions energy: -309.546 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.771 local terms energy: -183.763326 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -504.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.135020 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.272 local terms energy: -175.271982 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -317.768859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.768859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.768859 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -90.996 Base-Backbone interact. energy: -0.437 local terms energy: -146.085157 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -25.692 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -268.015240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.015240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.015240 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.554 local terms energy: -127.010462 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -198.549470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.549470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.549470 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -78.810 Base-Backbone interact. energy: 0.074 local terms energy: -109.042458 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -780.256982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.256982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.256982 (E_RNA) where: Base-Base interactions energy: -534.148 where: short stacking energy: -244.284 Base-Backbone interact. energy: 1.937 local terms energy: -248.045707 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -760.651638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.651638 (E_RNA) where: Base-Base interactions energy: -523.350 where: short stacking energy: -243.087 Base-Backbone interact. energy: -0.397 local terms energy: -236.904263 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -678.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.176255 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -185.133 Base-Backbone interact. energy: -1.126 local terms energy: -199.085479 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -684.864681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.864681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.864681 (E_RNA) where: Base-Base interactions energy: -459.435 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.769 local terms energy: -224.660993 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -54.869 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -663.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.463750 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -203.281 Base-Backbone interact. energy: -1.993 local terms energy: -225.460864 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -533.979836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.979836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979836 (E_RNA) where: Base-Base interactions energy: -342.544 where: short stacking energy: -153.256 Base-Backbone interact. energy: -1.109 local terms energy: -190.327291 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -461.412036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.412036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412036 (E_RNA) where: Base-Base interactions energy: -285.530 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.192 local terms energy: -175.690017 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -282.373283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.373283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.373283 (E_RNA) where: Base-Base interactions energy: -141.090 where: short stacking energy: -88.195 Base-Backbone interact. energy: -1.079 local terms energy: -140.205010 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -11.315 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -308.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.429265 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -90.092 Base-Backbone interact. energy: 1.679 local terms energy: -148.536866 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -219.998506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.998506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.998506 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.650 local terms energy: -147.541288 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -770.247109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.247109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.247109 (E_RNA) where: Base-Base interactions energy: -528.830 where: short stacking energy: -234.448 Base-Backbone interact. energy: -2.521 local terms energy: -238.895265 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -30.740 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -757.246596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.246596 (E_RNA) where: Base-Base interactions energy: -514.032 where: short stacking energy: -242.549 Base-Backbone interact. energy: -0.470 local terms energy: -242.744183 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -69.920 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -716.586215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.586215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.586215 (E_RNA) where: Base-Base interactions energy: -471.393 where: short stacking energy: -199.068 Base-Backbone interact. energy: 0.031 local terms energy: -245.224462 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -665.803588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.803588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.803588 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -182.076 Base-Backbone interact. energy: -0.625 local terms energy: -221.831760 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -646.770675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.770675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770675 (E_RNA) where: Base-Base interactions energy: -447.774 where: short stacking energy: -211.825 Base-Backbone interact. energy: 0.223 local terms energy: -199.218711 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -59.368 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919274 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -175.135 Base-Backbone interact. energy: 1.432 local terms energy: -207.059168 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -479.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.474788 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -140.479 Base-Backbone interact. energy: 0.481 local terms energy: -175.628303 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -303.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.228964 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -96.266 Base-Backbone interact. energy: 0.029 local terms energy: -133.392675 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -336.188385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188385 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -103.558 Base-Backbone interact. energy: 0.073 local terms energy: -147.801094 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -209.340108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.340108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.340108 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.208 local terms energy: -122.029905 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 6.429 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -773.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.187178 (E_RNA) where: Base-Base interactions energy: -544.808 where: short stacking energy: -239.756 Base-Backbone interact. energy: -1.353 local terms energy: -227.026876 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -745.566380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.566380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.566380 (E_RNA) where: Base-Base interactions energy: -492.497 where: short stacking energy: -225.681 Base-Backbone interact. energy: -0.678 local terms energy: -252.392286 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -75.015 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -718.441579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.441579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.441579 (E_RNA) where: Base-Base interactions energy: -473.254 where: short stacking energy: -218.995 Base-Backbone interact. energy: -1.074 local terms energy: -244.113682 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -668.559614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.559614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559614 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -194.951 Base-Backbone interact. energy: 1.690 local terms energy: -223.317130 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -619.498881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.498881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.498881 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -197.043 Base-Backbone interact. energy: -1.130 local terms energy: -215.664057 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -549.008449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008449 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -184.878 Base-Backbone interact. energy: 0.826 local terms energy: -200.473450 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -515.387054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387054 (E_RNA) where: Base-Base interactions energy: -325.769 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.798 local terms energy: -188.820099 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -325.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716320 (E_RNA) where: Base-Base interactions energy: -203.549 where: short stacking energy: -98.910 Base-Backbone interact. energy: 0.231 local terms energy: -122.398586 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 2.410 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -268.476720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.476720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.476720 (E_RNA) where: Base-Base interactions energy: -128.605 where: short stacking energy: -82.201 Base-Backbone interact. energy: -1.785 local terms energy: -138.086954 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -2.689 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -199.820898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.820898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820898 (E_RNA) where: Base-Base interactions energy: -65.154 where: short stacking energy: -50.058 Base-Backbone interact. energy: 0.021 local terms energy: -134.688051 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -768.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.640819 (E_RNA) where: Base-Base interactions energy: -531.905 where: short stacking energy: -247.017 Base-Backbone interact. energy: -1.168 local terms energy: -235.567607 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -751.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504303 (E_RNA) where: Base-Base interactions energy: -506.508 where: short stacking energy: -236.003 Base-Backbone interact. energy: -0.097 local terms energy: -244.899246 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -677.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.723709 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -200.379 Base-Backbone interact. energy: -0.783 local terms energy: -232.811894 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -55.210 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -688.582372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.582372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.582372 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -217.277 Base-Backbone interact. energy: -2.215 local terms energy: -223.539530 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -62.931 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -615.666468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.666468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666468 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -197.395 Base-Backbone interact. energy: -1.265 local terms energy: -203.034534 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -27.866 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -531.570682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570682 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -157.415 Base-Backbone interact. energy: 0.858 local terms energy: -185.239066 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -453.723681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.723681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.723681 (E_RNA) where: Base-Base interactions energy: -261.258 where: short stacking energy: -124.186 Base-Backbone interact. energy: -1.158 local terms energy: -191.308434 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -33.484 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -308.050937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.050937 (E_RNA) where: Base-Base interactions energy: -173.187 where: short stacking energy: -98.084 Base-Backbone interact. energy: -1.221 local terms energy: -133.642321 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.684945 (E_RNA) where: Base-Base interactions energy: -75.184 where: short stacking energy: -67.761 Base-Backbone interact. energy: -1.259 local terms energy: -136.241544 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -221.031469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.031469 (E_RNA) where: Base-Base interactions energy: -84.596 where: short stacking energy: -60.350 Base-Backbone interact. energy: 1.059 local terms energy: -137.494332 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -3.245 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -771.412475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.412475 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -234.381 Base-Backbone interact. energy: -1.113 local terms energy: -251.668857 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -38.567 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -768.719605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.719605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.719605 (E_RNA) where: Base-Base interactions energy: -525.243 where: short stacking energy: -248.259 Base-Backbone interact. energy: -0.306 local terms energy: -243.170843 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -68.126 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -684.404820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.404820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.404820 (E_RNA) where: Base-Base interactions energy: -466.124 where: short stacking energy: -225.465 Base-Backbone interact. energy: -1.309 local terms energy: -216.971603 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -681.694987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.694987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.694987 (E_RNA) where: Base-Base interactions energy: -466.765 where: short stacking energy: -214.243 Base-Backbone interact. energy: -0.360 local terms energy: -214.570516 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -52.856 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -612.521773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521773 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -189.065 Base-Backbone interact. energy: -1.112 local terms energy: -220.404567 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -57.652 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -503.358890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.358890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.358890 (E_RNA) where: Base-Base interactions energy: -304.689 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.252 local terms energy: -198.418381 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -601.332694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332694 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -181.257 Base-Backbone interact. energy: -0.427 local terms energy: -207.588677 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -29.691 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -352.611653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.611653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.611653 (E_RNA) where: Base-Base interactions energy: -216.605 where: short stacking energy: -113.816 Base-Backbone interact. energy: 0.336 local terms energy: -136.342870 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -11.507 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -213.010989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.010989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.010989 (E_RNA) where: Base-Base interactions energy: -72.198 where: short stacking energy: -64.534 Base-Backbone interact. energy: -1.147 local terms energy: -139.665733 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -208.540738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.540738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.540738 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -67.764 Base-Backbone interact. energy: 0.912 local terms energy: -131.108931 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -17.319 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -779.610887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.610887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.610887 (E_RNA) where: Base-Base interactions energy: -531.284 where: short stacking energy: -247.688 Base-Backbone interact. energy: -0.689 local terms energy: -247.637866 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -748.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.434851 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -228.619 Base-Backbone interact. energy: -1.295 local terms energy: -242.685967 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -69.296 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -672.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.399061 (E_RNA) where: Base-Base interactions energy: -458.094 where: short stacking energy: -209.791 Base-Backbone interact. energy: -1.564 local terms energy: -212.741642 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -50.709 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -687.875770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.875770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.875770 (E_RNA) where: Base-Base interactions energy: -456.961 where: short stacking energy: -197.206 Base-Backbone interact. energy: 0.673 local terms energy: -231.587425 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -53.963 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -609.666265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666265 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -187.785 Base-Backbone interact. energy: -0.389 local terms energy: -202.052985 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -501.434519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.434519 (E_RNA) where: Base-Base interactions energy: -311.745 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.860 local terms energy: -188.829510 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -524.686793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.686793 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.746 local terms energy: -173.653762 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -376.745836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.745836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.745836 (E_RNA) where: Base-Base interactions energy: -213.704 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.574 local terms energy: -162.467632 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -231.551783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.551783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.551783 (E_RNA) where: Base-Base interactions energy: -75.485 where: short stacking energy: -59.641 Base-Backbone interact. energy: 1.292 local terms energy: -157.358879 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -196.475933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.475933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.475933 (E_RNA) where: Base-Base interactions energy: -57.888 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.113 local terms energy: -138.701126 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -789.712694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.712694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.712694 (E_RNA) where: Base-Base interactions energy: -543.734 where: short stacking energy: -249.570 Base-Backbone interact. energy: -1.991 local terms energy: -243.988035 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -66.588 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -701.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.323997 (E_RNA) where: Base-Base interactions energy: -463.447 where: short stacking energy: -208.677 Base-Backbone interact. energy: -1.607 local terms energy: -236.270402 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -715.658655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.658655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.658655 (E_RNA) where: Base-Base interactions energy: -483.200 where: short stacking energy: -226.651 Base-Backbone interact. energy: -0.032 local terms energy: -232.426531 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -690.811302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.811302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.811302 (E_RNA) where: Base-Base interactions energy: -468.173 where: short stacking energy: -213.679 Base-Backbone interact. energy: -0.937 local terms energy: -221.701641 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -30.645 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -626.727354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.727354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.727354 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -206.928 Base-Backbone interact. energy: -0.225 local terms energy: -204.569174 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -487.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.653197 (E_RNA) where: Base-Base interactions energy: -295.549 where: short stacking energy: -139.414 Base-Backbone interact. energy: -1.108 local terms energy: -190.996332 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -36.904 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -462.803889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.803889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.803889 (E_RNA) where: Base-Base interactions energy: -282.280 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.287 local terms energy: -180.237662 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -371.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536227 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -103.157 Base-Backbone interact. energy: 0.392 local terms energy: -154.635344 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -220.145098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145098 (E_RNA) where: Base-Base interactions energy: -77.382 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.981 local terms energy: -141.782976 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -5.907 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -232.452998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.452998 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -62.128 Base-Backbone interact. energy: 0.170 local terms energy: -137.126981 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -780.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.303444 (E_RNA) where: Base-Base interactions energy: -533.258 where: short stacking energy: -239.540 Base-Backbone interact. energy: -0.937 local terms energy: -246.108522 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -696.113890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.113890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.113890 (E_RNA) where: Base-Base interactions energy: -474.593 where: short stacking energy: -201.008 Base-Backbone interact. energy: -0.021 local terms energy: -221.500485 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -731.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.868210 (E_RNA) where: Base-Base interactions energy: -490.143 where: short stacking energy: -217.943 Base-Backbone interact. energy: -0.717 local terms energy: -241.007329 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -675.381952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.381952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.381952 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -207.629 Base-Backbone interact. energy: -0.598 local terms energy: -222.293790 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.496 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -595.823168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823168 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -181.478 Base-Backbone interact. energy: -0.577 local terms energy: -206.082614 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -519.629931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629931 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -169.366 Base-Backbone interact. energy: -1.703 local terms energy: -184.619521 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -428.045016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.045016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.045016 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -134.148 Base-Backbone interact. energy: -1.096 local terms energy: -166.610824 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -351.313520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.313520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.313520 (E_RNA) where: Base-Base interactions energy: -211.101 where: short stacking energy: -103.454 Base-Backbone interact. energy: -1.292 local terms energy: -138.919721 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -17.167 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -240.374321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.374321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.374321 (E_RNA) where: Base-Base interactions energy: -106.041 where: short stacking energy: -95.624 Base-Backbone interact. energy: 1.008 local terms energy: -135.341252 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -13.600 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -203.993385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.993385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.993385 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -79.340 Base-Backbone interact. energy: 5.285 local terms energy: -129.149524 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -777.572329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.572329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.572329 (E_RNA) where: Base-Base interactions energy: -540.984 where: short stacking energy: -241.950 Base-Backbone interact. energy: -1.899 local terms energy: -234.689991 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -757.767502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.767502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.767502 (E_RNA) where: Base-Base interactions energy: -528.254 where: short stacking energy: -245.362 Base-Backbone interact. energy: -0.065 local terms energy: -229.449004 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -667.134741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.134741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.134741 (E_RNA) where: Base-Base interactions energy: -455.160 where: short stacking energy: -206.707 Base-Backbone interact. energy: -2.253 local terms energy: -209.722041 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -54.844 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -663.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.152627 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -201.704 Base-Backbone interact. energy: -1.778 local terms energy: -215.771980 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -591.570144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570144 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -195.547 Base-Backbone interact. energy: 0.470 local terms energy: -207.451351 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -485.301684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.301684 (E_RNA) where: Base-Base interactions energy: -288.825 where: short stacking energy: -144.542 Base-Backbone interact. energy: -1.373 local terms energy: -195.103717 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -35.964 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -445.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.232134 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -133.729 Base-Backbone interact. energy: 0.032 local terms energy: -177.600473 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -26.644 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -385.717266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717266 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -118.807 Base-Backbone interact. energy: -1.102 local terms energy: -158.816562 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -244.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.551568 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -71.988 Base-Backbone interact. energy: 0.329 local terms energy: -130.725552 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -202.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660198 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -56.721 Base-Backbone interact. energy: 5.372 local terms energy: -146.177776 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -768.862380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.862380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.862380 (E_RNA) where: Base-Base interactions energy: -516.908 where: short stacking energy: -233.681 Base-Backbone interact. energy: -0.259 local terms energy: -251.695339 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -38.685 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -736.834257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.834257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.834257 (E_RNA) where: Base-Base interactions energy: -501.321 where: short stacking energy: -225.225 Base-Backbone interact. energy: -0.658 local terms energy: -234.855111 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -697.279224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.279224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.279224 (E_RNA) where: Base-Base interactions energy: -465.343 where: short stacking energy: -226.505 Base-Backbone interact. energy: -0.525 local terms energy: -231.411295 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -655.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.135211 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.811 local terms energy: -222.342636 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -586.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739596 (E_RNA) where: Base-Base interactions energy: -387.089 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.511 local terms energy: -199.139572 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -489.443341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.443341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443341 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -156.832 Base-Backbone interact. energy: 1.777 local terms energy: -193.254462 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -452.204978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.204978 (E_RNA) where: Base-Base interactions energy: -278.646 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.641 local terms energy: -172.918073 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -378.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.847410 (E_RNA) where: Base-Base interactions energy: -221.505 where: short stacking energy: -130.038 Base-Backbone interact. energy: 2.051 local terms energy: -159.393389 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -234.614827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.614827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614827 (E_RNA) where: Base-Base interactions energy: -116.050 where: short stacking energy: -77.004 Base-Backbone interact. energy: -1.784 local terms energy: -116.780431 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -264.752617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.752617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.752617 (E_RNA) where: Base-Base interactions energy: -131.884 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.958 local terms energy: -131.910859 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -756.185472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.185472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.185472 (E_RNA) where: Base-Base interactions energy: -521.001 where: short stacking energy: -233.161 Base-Backbone interact. energy: -0.431 local terms energy: -234.752820 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -739.486545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.486545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.486545 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -225.266 Base-Backbone interact. energy: 0.026 local terms energy: -243.664703 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -715.876209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.876209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.876209 (E_RNA) where: Base-Base interactions energy: -477.332 where: short stacking energy: -220.251 Base-Backbone interact. energy: -1.606 local terms energy: -236.938050 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -32.138 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -669.002535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.002535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.002535 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -220.051 Base-Backbone interact. energy: -0.753 local terms energy: -229.492899 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -65.183 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -603.291936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291936 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -184.340 Base-Backbone interact. energy: -0.861 local terms energy: -201.718743 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -485.470012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.470012 (E_RNA) where: Base-Base interactions energy: -307.771 where: short stacking energy: -175.217 Base-Backbone interact. energy: -1.048 local terms energy: -176.650299 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -45.023 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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -417.089451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.089451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089451 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.618 local terms energy: -180.748954 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -29.681 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: 199 Temperature: 1.250000 Total energy: -385.340487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.340487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.340487 (E_RNA) where: Base-Base interactions energy: -218.704 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.575 local terms energy: -166.062055 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -239.451388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451388 (E_RNA) where: Base-Base interactions energy: -95.857 where: short stacking energy: -84.732 Base-Backbone interact. energy: -3.024 local terms energy: -140.570754 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -5.047 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -203.858811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.858811 (E_RNA) where: Base-Base interactions energy: -68.153 where: short stacking energy: -61.856 Base-Backbone interact. energy: 0.049 local terms energy: -135.754362 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -773.795543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.795543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.795543 (E_RNA) where: Base-Base interactions energy: -530.037 where: short stacking energy: -255.023 Base-Backbone interact. energy: -0.348 local terms energy: -243.410253 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -76.858 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -749.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.113366 (E_RNA) where: Base-Base interactions energy: -516.790 where: short stacking energy: -230.672 Base-Backbone interact. energy: -1.957 local terms energy: -230.366395 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -26.300 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -681.968751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.968751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.968751 (E_RNA) where: Base-Base interactions energy: -455.516 where: short stacking energy: -223.172 Base-Backbone interact. energy: 1.008 local terms energy: -227.460074 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -661.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.655466 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -202.682 Base-Backbone interact. energy: -0.213 local terms energy: -220.604118 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -608.144587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144587 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -190.303 Base-Backbone interact. energy: 0.281 local terms energy: -196.766360 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -32.603 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -455.479277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479277 (E_RNA) where: Base-Base interactions energy: -290.393 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.582 local terms energy: -164.504404 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -411.971203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.971203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.971203 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -115.707 Base-Backbone interact. energy: 2.428 local terms energy: -173.879069 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -376.110257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.110257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110257 (E_RNA) where: Base-Base interactions energy: -217.508 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.606 local terms energy: -157.995875 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -21.141 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -217.479033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479033 (E_RNA) where: Base-Base interactions energy: -89.488 where: short stacking energy: -83.599 Base-Backbone interact. energy: -0.269 local terms energy: -127.721500 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -206.758868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.758868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.758868 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.634 local terms energy: -145.191796 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -787.493702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.493702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.493702 (E_RNA) where: Base-Base interactions energy: -537.346 where: short stacking energy: -237.023 Base-Backbone interact. energy: -1.153 local terms energy: -248.994264 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -69.550 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -755.352333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.352333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.352333 (E_RNA) where: Base-Base interactions energy: -515.451 where: short stacking energy: -236.131 Base-Backbone interact. energy: -0.239 local terms energy: -239.663010 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -677.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.285297 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -213.805 Base-Backbone interact. energy: -0.866 local terms energy: -226.387926 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -29.603 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -643.866898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.866898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.866898 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -204.804 Base-Backbone interact. energy: -0.080 local terms energy: -219.275014 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -32.786 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -630.778000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.778000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778000 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -194.406 Base-Backbone interact. energy: -0.550 local terms energy: -208.873976 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -55.457 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -463.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477193 (E_RNA) where: Base-Base interactions energy: -294.725 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.535 local terms energy: -168.217035 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -418.757684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.757684 (E_RNA) where: Base-Base interactions energy: -250.661 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.779 local terms energy: -167.317120 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -30.766 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -387.019804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.019804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019804 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.801 local terms energy: -165.405607 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -25.685 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -213.525995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.525995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.525995 (E_RNA) where: Base-Base interactions energy: -80.415 where: short stacking energy: -72.391 Base-Backbone interact. energy: 0.189 local terms energy: -133.300060 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -218.290414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.290414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.290414 (E_RNA) where: Base-Base interactions energy: -89.897 where: short stacking energy: -60.215 Base-Backbone interact. energy: -1.920 local terms energy: -126.473464 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -775.443191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.443191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.443191 (E_RNA) where: Base-Base interactions energy: -522.998 where: short stacking energy: -238.348 Base-Backbone interact. energy: -0.129 local terms energy: -252.315861 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -750.059119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.059119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.059119 (E_RNA) where: Base-Base interactions energy: -503.726 where: short stacking energy: -232.596 Base-Backbone interact. energy: -2.023 local terms energy: -244.310391 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -73.512 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -656.055345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.055345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055345 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -225.007 Base-Backbone interact. energy: 2.777 local terms energy: -227.013426 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -652.903295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.903295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.903295 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -211.289 Base-Backbone interact. energy: 2.001 local terms energy: -215.248792 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -55.997 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -608.477197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477197 (E_RNA) where: Base-Base interactions energy: -389.423 where: short stacking energy: -179.313 Base-Backbone interact. energy: -1.298 local terms energy: -217.756983 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -55.020 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -470.379111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379111 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -139.812 Base-Backbone interact. energy: 1.183 local terms energy: -186.504367 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -424.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.595548 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -142.686 Base-Backbone interact. energy: 4.867 local terms energy: -174.071138 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -375.371112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.371112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.371112 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.576 local terms energy: -164.805130 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -207.998000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.998000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.998000 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.498 local terms energy: -140.289241 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -194.590383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590383 (E_RNA) where: Base-Base interactions energy: -71.157 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.449 local terms energy: -122.983730 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: 6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -787.205067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.205067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.205067 (E_RNA) where: Base-Base interactions energy: -539.391 where: short stacking energy: -240.203 Base-Backbone interact. energy: -3.160 local terms energy: -244.654518 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -768.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.133107 (E_RNA) where: Base-Base interactions energy: -518.326 where: short stacking energy: -244.508 Base-Backbone interact. energy: -0.054 local terms energy: -249.753247 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -645.844037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.844037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.844037 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -212.108 Base-Backbone interact. energy: 0.342 local terms energy: -226.602969 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -674.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.156051 (E_RNA) where: Base-Base interactions energy: -451.024 where: short stacking energy: -224.293 Base-Backbone interact. energy: -0.737 local terms energy: -222.395023 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -614.534648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534648 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -181.298 Base-Backbone interact. energy: 0.536 local terms energy: -212.304254 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -473.156066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156066 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.345 local terms energy: -180.393668 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -467.468685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468685 (E_RNA) where: Base-Base interactions energy: -286.466 where: short stacking energy: -141.744 Base-Backbone interact. energy: 1.517 local terms energy: -182.519468 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -366.970660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.970660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.970660 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -121.831 Base-Backbone interact. energy: 0.959 local terms energy: -159.303452 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -26.835 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -216.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.652467 (E_RNA) where: Base-Base interactions energy: -86.853 where: short stacking energy: -64.214 Base-Backbone interact. energy: 4.575 local terms energy: -134.374280 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -212.035183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.035183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.035183 (E_RNA) where: Base-Base interactions energy: -84.750 where: short stacking energy: -63.880 Base-Backbone interact. energy: 0.258 local terms energy: -127.543048 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: 7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -768.184407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.184407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.184407 (E_RNA) where: Base-Base interactions energy: -524.710 where: short stacking energy: -244.526 Base-Backbone interact. energy: -0.643 local terms energy: -242.830888 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -73.827 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -754.977300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.977300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.977300 (E_RNA) where: Base-Base interactions energy: -513.567 where: short stacking energy: -229.050 Base-Backbone interact. energy: -0.983 local terms energy: -240.427238 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -679.565978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.565978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.565978 (E_RNA) where: Base-Base interactions energy: -453.878 where: short stacking energy: -214.999 Base-Backbone interact. energy: -0.220 local terms energy: -225.467043 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -34.263 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -652.178366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.178366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.178366 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -199.772 Base-Backbone interact. energy: -0.257 local terms energy: -241.105982 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -616.782625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.782625 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -195.941 Base-Backbone interact. energy: -3.027 local terms energy: -211.748057 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -465.126293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.126293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126293 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -139.222 Base-Backbone interact. energy: -1.770 local terms energy: -196.956203 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -34.543 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -468.318713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318713 (E_RNA) where: Base-Base interactions energy: -282.457 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.935 local terms energy: -184.927108 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -344.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547577 (E_RNA) where: Base-Base interactions energy: -194.291 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.544 local terms energy: -149.712605 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -240.000456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.000456 (E_RNA) where: Base-Base interactions energy: -103.126 where: short stacking energy: -87.541 Base-Backbone interact. energy: 0.129 local terms energy: -137.004276 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -213.546745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.546745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.546745 (E_RNA) where: Base-Base interactions energy: -94.183 where: short stacking energy: -89.726 Base-Backbone interact. energy: 1.776 local terms energy: -121.139953 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -779.185189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.185189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.185189 (E_RNA) where: Base-Base interactions energy: -518.762 where: short stacking energy: -251.424 Base-Backbone interact. energy: -3.052 local terms energy: -257.371210 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -74.453 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -777.043918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.043918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.043918 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -254.667 Base-Backbone interact. energy: -0.182 local terms energy: -237.098435 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -67.244 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -670.269057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.269057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.269057 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -216.126 Base-Backbone interact. energy: -1.948 local terms energy: -229.252573 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -61.844 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -638.080080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.080080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.080080 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -205.729 Base-Backbone interact. energy: 0.197 local terms energy: -221.480089 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -630.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.516596 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -199.493 Base-Backbone interact. energy: -2.299 local terms energy: -216.253249 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -497.446226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446226 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -148.803 Base-Backbone interact. energy: -1.077 local terms energy: -189.213559 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.294 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -397.511669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.511669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.511669 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -121.125 Base-Backbone interact. energy: -1.550 local terms energy: -150.444117 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -369.423073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.423073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.423073 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -109.044 Base-Backbone interact. energy: -0.641 local terms energy: -159.626359 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -228.915311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.915311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.915311 (E_RNA) where: Base-Base interactions energy: -97.859 where: short stacking energy: -77.162 Base-Backbone interact. energy: 0.666 local terms energy: -131.722461 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: 1.628 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -193.343689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343689 (E_RNA) where: Base-Base interactions energy: -62.232 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.681 local terms energy: -130.431420 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -787.012808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.012808 (E_RNA) where: Base-Base interactions energy: -544.258 where: short stacking energy: -244.436 Base-Backbone interact. energy: -1.884 local terms energy: -240.871284 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -65.539 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: 206 Temperature: 0.950000 Total energy: -769.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.582401 (E_RNA) where: Base-Base interactions energy: -531.825 where: short stacking energy: -241.285 Base-Backbone interact. energy: -1.197 local terms energy: -236.560593 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -661.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275700 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -202.893 Base-Backbone interact. energy: -0.940 local terms energy: -215.842372 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -58.111 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -658.253821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.253821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.253821 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.318 local terms energy: -224.878790 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -57.372 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -612.131801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.131801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.131801 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -209.853 Base-Backbone interact. energy: -1.566 local terms energy: -200.776849 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -27.569 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -540.262485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262485 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.266 local terms energy: -186.030896 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -380.564157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.564157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.564157 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.984 local terms energy: -172.697622 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -387.153699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.153699 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -105.279 Base-Backbone interact. energy: 1.877 local terms energy: -166.781460 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -14.907 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -236.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665539 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -90.336 Base-Backbone interact. energy: 0.476 local terms energy: -132.791825 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -4.677 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -203.338451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.338451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.338451 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -69.637 Base-Backbone interact. energy: -2.072 local terms energy: -121.768972 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -0.664 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -796.056349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.056349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.056349 (E_RNA) where: Base-Base interactions energy: -552.747 where: short stacking energy: -243.006 Base-Backbone interact. energy: -0.654 local terms energy: -242.655269 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -776.694630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.694630 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -243.977 Base-Backbone interact. energy: -1.407 local terms energy: -253.510012 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -676.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.653804 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -218.443 Base-Backbone interact. energy: -0.778 local terms energy: -229.933672 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -665.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.118297 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -221.942 Base-Backbone interact. energy: -0.438 local terms energy: -217.255545 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -60.662 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -577.665460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665460 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.471 local terms energy: -204.575717 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -47.485 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.294403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294403 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.118 local terms energy: -184.567025 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.741 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -376.023070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023070 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -120.749 Base-Backbone interact. energy: -2.201 local terms energy: -170.758036 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -371.789045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.789045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.789045 (E_RNA) where: Base-Base interactions energy: -217.142 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.003 local terms energy: -154.644666 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -262.309226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.309226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.309226 (E_RNA) where: Base-Base interactions energy: -109.541 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.456 local terms energy: -152.312293 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -217.000936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.000936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000936 (E_RNA) where: Base-Base interactions energy: -77.817 where: short stacking energy: -62.310 Base-Backbone interact. energy: 4.953 local terms energy: -144.136708 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -10.970 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -777.849719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.849719 (E_RNA) where: Base-Base interactions energy: -521.422 where: short stacking energy: -243.373 Base-Backbone interact. energy: -0.842 local terms energy: -255.585704 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -770.435519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.435519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.435519 (E_RNA) where: Base-Base interactions energy: -522.719 where: short stacking energy: -245.411 Base-Backbone interact. energy: -1.312 local terms energy: -246.403973 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -75.608 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -659.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.741714 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -201.332 Base-Backbone interact. energy: -1.202 local terms energy: -236.796723 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -645.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.092368 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -188.656 Base-Backbone interact. energy: -0.674 local terms energy: -221.097652 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -542.063171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.063171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063171 (E_RNA) where: Base-Base interactions energy: -338.719 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.219 local terms energy: -203.124751 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -31.665 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -605.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003946 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -191.255 Base-Backbone interact. energy: 4.867 local terms energy: -218.562005 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -393.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567352 (E_RNA) where: Base-Base interactions energy: -238.628 where: short stacking energy: -133.688 Base-Backbone interact. energy: -1.413 local terms energy: -153.526463 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -21.228 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -358.969140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.969140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969140 (E_RNA) where: Base-Base interactions energy: -203.617 where: short stacking energy: -104.583 Base-Backbone interact. energy: -1.401 local terms energy: -153.951593 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -241.340304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.340304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340304 (E_RNA) where: Base-Base interactions energy: -101.019 where: short stacking energy: -82.059 Base-Backbone interact. energy: -2.695 local terms energy: -137.626257 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -204.235060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.235060 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.950 local terms energy: -128.390992 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -777.641059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.641059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.641059 (E_RNA) where: Base-Base interactions energy: -536.349 where: short stacking energy: -250.684 Base-Backbone interact. energy: -0.365 local terms energy: -240.927383 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -75.458 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -775.832233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.832233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.832233 (E_RNA) where: Base-Base interactions energy: -530.486 where: short stacking energy: -252.185 Base-Backbone interact. energy: -1.240 local terms energy: -244.107060 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -646.218702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.218702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.218702 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -190.047 Base-Backbone interact. energy: -2.011 local terms energy: -221.220000 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -660.490233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.490233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.490233 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.531 local terms energy: -221.893506 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -577.003444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003444 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -167.926 Base-Backbone interact. energy: -2.472 local terms energy: -213.136283 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -625.935392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.935392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.935392 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -193.127 Base-Backbone interact. energy: 0.327 local terms energy: -210.784927 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -389.603823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.603823 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -130.527 Base-Backbone interact. energy: 1.215 local terms energy: -173.661231 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -367.029413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.029413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.029413 (E_RNA) where: Base-Base interactions energy: -202.914 where: short stacking energy: -106.876 Base-Backbone interact. energy: -1.601 local terms energy: -162.513686 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -22.202 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -253.624488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.624488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.624488 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -83.537 Base-Backbone interact. energy: 0.305 local terms energy: -141.798679 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -1.119 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -207.078554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.078554 (E_RNA) where: Base-Base interactions energy: -76.026 where: short stacking energy: -71.991 Base-Backbone interact. energy: -1.939 local terms energy: -129.113858 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -805.959852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.959852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.959852 (E_RNA) where: Base-Base interactions energy: -546.987 where: short stacking energy: -249.171 Base-Backbone interact. energy: -0.215 local terms energy: -258.757695 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -72.888 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -749.052458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.052458 (E_RNA) where: Base-Base interactions energy: -506.606 where: short stacking energy: -242.891 Base-Backbone interact. energy: -0.997 local terms energy: -241.450209 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -71.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -699.916745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.916745 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -223.213 Base-Backbone interact. energy: -0.104 local terms energy: -226.843545 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -60.299 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -645.033008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.033008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.033008 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -193.995 Base-Backbone interact. energy: -0.444 local terms energy: -223.991801 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.014111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014111 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.901 local terms energy: -206.630715 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -555.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499040 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -173.573 Base-Backbone interact. energy: -1.215 local terms energy: -197.363677 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -429.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.906685 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.862 local terms energy: -171.197794 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -381.912283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.912283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.912283 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -130.200 Base-Backbone interact. energy: 0.589 local terms energy: -176.278652 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -228.705865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.705865 (E_RNA) where: Base-Base interactions energy: -86.082 where: short stacking energy: -56.626 Base-Backbone interact. energy: -1.729 local terms energy: -140.895153 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -10.467 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -253.852421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.852421 (E_RNA) where: Base-Base interactions energy: -126.106 where: short stacking energy: -72.343 Base-Backbone interact. energy: 1.196 local terms energy: -128.942310 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: 4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -788.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.566201 (E_RNA) where: Base-Base interactions energy: -531.170 where: short stacking energy: -237.956 Base-Backbone interact. energy: -1.085 local terms energy: -256.311156 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -715.023656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.023656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.023656 (E_RNA) where: Base-Base interactions energy: -476.928 where: short stacking energy: -224.947 Base-Backbone interact. energy: -0.911 local terms energy: -237.184807 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -64.357 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -744.686169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.686169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.686169 (E_RNA) where: Base-Base interactions energy: -521.775 where: short stacking energy: -220.586 Base-Backbone interact. energy: -0.251 local terms energy: -222.659809 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -67.168 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -646.117564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.117564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.117564 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.573 local terms energy: -224.793130 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -578.790998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790998 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.597 local terms energy: -219.605185 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -43.420 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -561.811906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811906 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -179.923 Base-Backbone interact. energy: -1.892 local terms energy: -198.056077 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -424.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.349806 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -116.674 Base-Backbone interact. energy: 0.125 local terms energy: -151.459194 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -384.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406679 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.249 local terms energy: -164.053947 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -18.868 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -282.594269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.594269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.594269 (E_RNA) where: Base-Base interactions energy: -158.062 where: short stacking energy: -103.930 Base-Backbone interact. energy: 0.143 local terms energy: -124.674929 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -268.753299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.753299 (E_RNA) where: Base-Base interactions energy: -125.222 where: short stacking energy: -78.376 Base-Backbone interact. energy: 0.183 local terms energy: -143.714323 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -11.549 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -782.944838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.944838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.944838 (E_RNA) where: Base-Base interactions energy: -530.821 where: short stacking energy: -239.400 Base-Backbone interact. energy: -2.687 local terms energy: -249.437584 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -719.867865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.867865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.867865 (E_RNA) where: Base-Base interactions energy: -501.443 where: short stacking energy: -223.749 Base-Backbone interact. energy: -0.371 local terms energy: -218.054012 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -748.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.925961 (E_RNA) where: Base-Base interactions energy: -508.221 where: short stacking energy: -232.727 Base-Backbone interact. energy: 0.838 local terms energy: -241.542996 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -630.640436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.640436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.640436 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -188.078 Base-Backbone interact. energy: -0.410 local terms energy: -218.928960 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -57.033 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -648.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.426671 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -196.136 Base-Backbone interact. energy: -1.224 local terms energy: -211.571210 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -31.648 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -557.231635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231635 (E_RNA) where: Base-Base interactions energy: -353.820 where: short stacking energy: -177.063 Base-Backbone interact. energy: 0.580 local terms energy: -203.992017 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -424.026810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.026810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.026810 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -132.332 Base-Backbone interact. energy: 1.999 local terms energy: -180.904270 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -390.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.940928 (E_RNA) where: Base-Base interactions energy: -226.844 where: short stacking energy: -122.048 Base-Backbone interact. energy: 1.612 local terms energy: -165.708697 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -288.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.297739 (E_RNA) where: Base-Base interactions energy: -139.879 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.304 local terms energy: -148.114227 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -29.097 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -245.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.103502 (E_RNA) where: Base-Base interactions energy: -113.849 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.121 local terms energy: -131.133013 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -13.103 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -785.069927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.069927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.069927 (E_RNA) where: Base-Base interactions energy: -546.356 where: short stacking energy: -243.962 Base-Backbone interact. energy: -2.144 local terms energy: -236.570284 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -764.176127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.176127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.176127 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -235.879 Base-Backbone interact. energy: -0.348 local terms energy: -259.276755 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -717.699248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.699248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.699248 (E_RNA) where: Base-Base interactions energy: -471.777 where: short stacking energy: -229.610 Base-Backbone interact. energy: -0.077 local terms energy: -245.845143 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -637.055242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.055242 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -190.126 Base-Backbone interact. energy: -0.638 local terms energy: -222.454982 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -619.322148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.322148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.322148 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -181.085 Base-Backbone interact. energy: -0.447 local terms energy: -208.968265 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -540.552291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552291 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.520 local terms energy: -186.269177 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -431.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.378866 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -140.106 Base-Backbone interact. energy: 2.319 local terms energy: -170.738649 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -33.714 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -380.616867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.616867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.616867 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -96.127 Base-Backbone interact. energy: 0.687 local terms energy: -158.491262 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -266.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306771 (E_RNA) where: Base-Base interactions energy: -123.586 where: short stacking energy: -80.263 Base-Backbone interact. energy: 8.141 local terms energy: -150.862410 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -231.001726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001726 (E_RNA) where: Base-Base interactions energy: -109.636 where: short stacking energy: -72.480 Base-Backbone interact. energy: 3.763 local terms energy: -125.128409 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -772.833611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.833611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.833611 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -230.996 Base-Backbone interact. energy: -0.764 local terms energy: -249.696787 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -770.667759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.667759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.667759 (E_RNA) where: Base-Base interactions energy: -529.909 where: short stacking energy: -243.452 Base-Backbone interact. energy: -1.377 local terms energy: -239.381472 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -714.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.107247 (E_RNA) where: Base-Base interactions energy: -481.035 where: short stacking energy: -226.983 Base-Backbone interact. energy: -0.303 local terms energy: -232.769225 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -667.950931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.950931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.950931 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -211.829 Base-Backbone interact. energy: -1.538 local terms energy: -222.182481 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -552.972077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972077 (E_RNA) where: Base-Base interactions energy: -358.716 where: short stacking energy: -163.383 Base-Backbone interact. energy: 1.427 local terms energy: -195.682758 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -639.818231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.818231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.818231 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -209.237 Base-Backbone interact. energy: -1.184 local terms energy: -214.412143 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -58.151 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -448.126544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.126544 (E_RNA) where: Base-Base interactions energy: -280.205 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.281 local terms energy: -167.640790 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -449.103123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103123 (E_RNA) where: Base-Base interactions energy: -284.378 where: short stacking energy: -143.540 Base-Backbone interact. energy: 0.523 local terms energy: -165.247514 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -276.973588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.973588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973588 (E_RNA) where: Base-Base interactions energy: -125.683 where: short stacking energy: -94.159 Base-Backbone interact. energy: 0.132 local terms energy: -151.423459 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -227.391591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.391591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.391591 (E_RNA) where: Base-Base interactions energy: -96.648 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.244 local terms energy: -130.498905 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: 6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -781.660756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.660756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.660756 (E_RNA) where: Base-Base interactions energy: -523.948 where: short stacking energy: -239.645 Base-Backbone interact. energy: -0.211 local terms energy: -257.501858 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -764.521843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.521843 (E_RNA) where: Base-Base interactions energy: -514.262 where: short stacking energy: -235.280 Base-Backbone interact. energy: 2.238 local terms energy: -252.497721 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -71.568 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -722.481102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.481102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.481102 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -227.690 Base-Backbone interact. energy: -1.120 local terms energy: -233.508241 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -670.307056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.307056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307056 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -215.615 Base-Backbone interact. energy: -0.781 local terms energy: -227.936618 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -579.234858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234858 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -199.403 Base-Backbone interact. energy: -1.676 local terms energy: -195.564496 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.411 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -611.999623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999623 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -183.227 Base-Backbone interact. energy: -1.141 local terms energy: -210.136182 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -413.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.340203 (E_RNA) where: Base-Base interactions energy: -257.167 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.920 local terms energy: -155.252893 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -424.526662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526662 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -128.603 Base-Backbone interact. energy: -2.136 local terms energy: -183.807425 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -249.258060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.258060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.258060 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.367 local terms energy: -137.799800 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: 0.189 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -212.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.943498 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -56.177 Base-Backbone interact. energy: -1.069 local terms energy: -145.273124 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -781.606549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.606549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.606549 (E_RNA) where: Base-Base interactions energy: -524.656 where: short stacking energy: -247.637 Base-Backbone interact. energy: -0.840 local terms energy: -256.110317 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -765.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.038234 (E_RNA) where: Base-Base interactions energy: -512.063 where: short stacking energy: -220.394 Base-Backbone interact. energy: -0.060 local terms energy: -252.916000 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -712.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.526394 (E_RNA) where: Base-Base interactions energy: -470.896 where: short stacking energy: -223.952 Base-Backbone interact. energy: -0.006 local terms energy: -241.624417 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -66.661 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -660.811984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.811984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.811984 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -208.419 Base-Backbone interact. energy: -2.223 local terms energy: -228.746218 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -662.999177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.999177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.999177 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -208.461 Base-Backbone interact. energy: -1.465 local terms energy: -219.822765 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -31.430 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -589.253254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253254 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -192.484 Base-Backbone interact. energy: -1.280 local terms energy: -209.036908 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -442.911193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.911193 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.928 local terms energy: -159.705542 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -411.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.722665 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.132 local terms energy: -159.981144 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -230.746695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.746695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746695 (E_RNA) where: Base-Base interactions energy: -93.736 where: short stacking energy: -88.977 Base-Backbone interact. energy: 0.807 local terms energy: -137.817457 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -207.324496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.324496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324496 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -61.441 Base-Backbone interact. energy: 0.932 local terms energy: -136.255426 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -769.647076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.647076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.647076 (E_RNA) where: Base-Base interactions energy: -525.357 where: short stacking energy: -249.936 Base-Backbone interact. energy: -1.528 local terms energy: -242.762417 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -728.757438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.757438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.757438 (E_RNA) where: Base-Base interactions energy: -482.830 where: short stacking energy: -217.753 Base-Backbone interact. energy: -0.173 local terms energy: -245.754434 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -59.642 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -730.821460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.821460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.821460 (E_RNA) where: Base-Base interactions energy: -493.468 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.234 local terms energy: -237.119878 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -71.408 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -691.748851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.748851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.748851 (E_RNA) where: Base-Base interactions energy: -470.984 where: short stacking energy: -211.742 Base-Backbone interact. energy: -1.772 local terms energy: -218.992974 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -62.249 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -616.987675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987675 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -182.783 Base-Backbone interact. energy: -0.895 local terms energy: -206.513667 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -50.877 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -569.663855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663855 (E_RNA) where: Base-Base interactions energy: -363.318 where: short stacking energy: -183.366 Base-Backbone interact. energy: -1.888 local terms energy: -204.457141 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -430.975555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.975555 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -136.905 Base-Backbone interact. energy: -1.348 local terms energy: -178.601887 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -419.054155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.054155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.054155 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -131.518 Base-Backbone interact. energy: -1.506 local terms energy: -166.445318 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -237.753079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.753079 (E_RNA) where: Base-Base interactions energy: -93.756 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.878 local terms energy: -143.119129 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -1.553 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -230.404795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.404795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.404795 (E_RNA) where: Base-Base interactions energy: -96.551 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.950 local terms energy: -132.903389 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -2.137 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: 218 Temperature: 0.900000 Total energy: -768.913939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.913939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.913939 (E_RNA) where: Base-Base interactions energy: -530.193 where: short stacking energy: -242.278 Base-Backbone interact. energy: -0.858 local terms energy: -237.862635 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -66.846 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -744.734302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.734302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.734302 (E_RNA) where: Base-Base interactions energy: -499.087 where: short stacking energy: -223.827 Base-Backbone interact. energy: -0.907 local terms energy: -244.740333 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -693.967595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.967595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.967595 (E_RNA) where: Base-Base interactions energy: -457.001 where: short stacking energy: -208.954 Base-Backbone interact. energy: -0.912 local terms energy: -236.054251 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -58.859 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -728.041542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.041542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.041542 (E_RNA) where: Base-Base interactions energy: -495.166 where: short stacking energy: -224.110 Base-Backbone interact. energy: -1.552 local terms energy: -231.323605 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -608.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994917 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.550 local terms energy: -213.572719 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -542.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562738 (E_RNA) where: Base-Base interactions energy: -348.508 where: short stacking energy: -166.593 Base-Backbone interact. energy: -1.736 local terms energy: -192.318421 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -391.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597658 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -110.690 Base-Backbone interact. energy: -1.202 local terms energy: -164.379277 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -16.961 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -333.432436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432436 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.966 local terms energy: -147.439357 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -256.475088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.475088 (E_RNA) where: Base-Base interactions energy: -102.676 where: short stacking energy: -74.512 Base-Backbone interact. energy: 1.716 local terms energy: -155.514924 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -200.331751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.331751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331751 (E_RNA) where: Base-Base interactions energy: -57.027 where: short stacking energy: -56.081 Base-Backbone interact. energy: 0.279 local terms energy: -143.582907 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -1.578 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -773.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.617386 (E_RNA) where: Base-Base interactions energy: -534.136 where: short stacking energy: -248.058 Base-Backbone interact. energy: -2.077 local terms energy: -237.404080 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -738.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.260163 (E_RNA) where: Base-Base interactions energy: -496.043 where: short stacking energy: -221.939 Base-Backbone interact. energy: 1.616 local terms energy: -243.832698 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -683.926902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.926902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.926902 (E_RNA) where: Base-Base interactions energy: -453.039 where: short stacking energy: -215.995 Base-Backbone interact. energy: -1.369 local terms energy: -229.519081 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -698.417339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.417339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.417339 (E_RNA) where: Base-Base interactions energy: -467.143 where: short stacking energy: -208.085 Base-Backbone interact. energy: -0.776 local terms energy: -230.498318 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -65.022 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -619.076191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.076191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.076191 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -189.676 Base-Backbone interact. energy: -1.554 local terms energy: -205.285345 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -46.514 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -566.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887163 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -186.771 Base-Backbone interact. energy: -0.867 local terms energy: -190.026374 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -413.338176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.338176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.338176 (E_RNA) where: Base-Base interactions energy: -242.095 where: short stacking energy: -118.911 Base-Backbone interact. energy: -1.111 local terms energy: -170.132151 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -27.396 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -329.639905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.639905 (E_RNA) where: Base-Base interactions energy: -162.647 where: short stacking energy: -90.585 Base-Backbone interact. energy: 0.638 local terms energy: -167.631078 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -233.966431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.966431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.966431 (E_RNA) where: Base-Base interactions energy: -93.973 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.320 local terms energy: -139.673212 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.101390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.101390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.101390 (E_RNA) where: Base-Base interactions energy: -87.207 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.980 local terms energy: -122.914802 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -3.293 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -765.638880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.638880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.638880 (E_RNA) where: Base-Base interactions energy: -529.532 where: short stacking energy: -238.998 Base-Backbone interact. energy: -0.868 local terms energy: -235.238872 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -67.913 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -729.693882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.693882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.693882 (E_RNA) where: Base-Base interactions energy: -487.800 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.616 local terms energy: -241.277539 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -717.179063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.179063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.179063 (E_RNA) where: Base-Base interactions energy: -487.665 where: short stacking energy: -227.589 Base-Backbone interact. energy: -2.802 local terms energy: -226.711288 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -669.921611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.921611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.921611 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -204.952 Base-Backbone interact. energy: -2.698 local terms energy: -233.274669 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -560.442824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442824 (E_RNA) where: Base-Base interactions energy: -359.087 where: short stacking energy: -181.384 Base-Backbone interact. energy: -1.150 local terms energy: -200.205440 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -601.805490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805490 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -185.349 Base-Backbone interact. energy: -1.431 local terms energy: -202.871120 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -52.587 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -427.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739229 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -130.894 Base-Backbone interact. energy: 0.129 local terms energy: -160.653939 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -309.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.736041 (E_RNA) where: Base-Base interactions energy: -168.053 where: short stacking energy: -99.318 Base-Backbone interact. energy: -1.446 local terms energy: -140.237231 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -272.238428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.238428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.238428 (E_RNA) where: Base-Base interactions energy: -134.454 where: short stacking energy: -82.289 Base-Backbone interact. energy: 1.536 local terms energy: -139.320846 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -206.946817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.946817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.946817 (E_RNA) where: Base-Base interactions energy: -70.695 where: short stacking energy: -51.439 Base-Backbone interact. energy: 3.178 local terms energy: -139.430295 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -785.415842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.415842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.415842 (E_RNA) where: Base-Base interactions energy: -527.873 where: short stacking energy: -240.183 Base-Backbone interact. energy: -1.091 local terms energy: -256.451034 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -755.754040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.754040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.754040 (E_RNA) where: Base-Base interactions energy: -514.006 where: short stacking energy: -239.765 Base-Backbone interact. energy: -0.871 local terms energy: -240.876309 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -72.553 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -718.813185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.813185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.813185 (E_RNA) where: Base-Base interactions energy: -495.375 where: short stacking energy: -213.987 Base-Backbone interact. energy: -1.596 local terms energy: -221.842805 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -682.623251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.623251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.623251 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -202.931 Base-Backbone interact. energy: -0.631 local terms energy: -233.974996 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -64.951 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: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.538384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538384 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.184 local terms energy: -206.521873 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -629.630615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.630615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630615 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -180.699 Base-Backbone interact. energy: -1.185 local terms energy: -200.101787 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -56.032 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -437.425128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.425128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425128 (E_RNA) where: Base-Base interactions energy: -269.742 where: short stacking energy: -144.118 Base-Backbone interact. energy: -2.306 local terms energy: -165.377328 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -317.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.007446 (E_RNA) where: Base-Base interactions energy: -171.541 where: short stacking energy: -98.073 Base-Backbone interact. energy: -0.774 local terms energy: -144.692516 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -294.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.369419 (E_RNA) where: Base-Base interactions energy: -138.771 where: short stacking energy: -90.012 Base-Backbone interact. energy: -1.097 local terms energy: -154.501325 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -230.860755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.860755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.860755 (E_RNA) where: Base-Base interactions energy: -101.118 where: short stacking energy: -94.408 Base-Backbone interact. energy: 0.981 local terms energy: -130.723832 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -11.965 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -770.546355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.546355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.546355 (E_RNA) where: Base-Base interactions energy: -531.730 where: short stacking energy: -239.946 Base-Backbone interact. energy: -0.786 local terms energy: -238.029825 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -767.949553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.949553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.949553 (E_RNA) where: Base-Base interactions energy: -518.237 where: short stacking energy: -239.770 Base-Backbone interact. energy: -0.536 local terms energy: -249.177116 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -66.161 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -715.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.980992 (E_RNA) where: Base-Base interactions energy: -489.362 where: short stacking energy: -212.453 Base-Backbone interact. energy: -0.569 local terms energy: -226.049635 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -662.444375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.444375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.444375 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -204.776 Base-Backbone interact. energy: -0.714 local terms energy: -216.901521 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -636.986654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.986654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.986654 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -195.744 Base-Backbone interact. energy: 0.068 local terms energy: -198.311551 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -54.551 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -525.747867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.747867 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.378 local terms energy: -184.163306 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -417.787539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.787539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.787539 (E_RNA) where: Base-Base interactions energy: -243.889 where: short stacking energy: -130.247 Base-Backbone interact. energy: -1.531 local terms energy: -172.367827 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -325.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196277 (E_RNA) where: Base-Base interactions energy: -179.996 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.921 local terms energy: -144.279796 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -6.079 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -217.496537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.496537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496537 (E_RNA) where: Base-Base interactions energy: -77.677 where: short stacking energy: -55.777 Base-Backbone interact. energy: 0.326 local terms energy: -140.145444 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -215.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.553460 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -84.164 Base-Backbone interact. energy: 0.406 local terms energy: -129.111420 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -776.394961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.394961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.394961 (E_RNA) where: Base-Base interactions energy: -529.012 where: short stacking energy: -236.957 Base-Backbone interact. energy: -0.572 local terms energy: -246.811078 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -737.033659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.033659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.033659 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -234.390 Base-Backbone interact. energy: -0.400 local terms energy: -229.280929 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -69.023 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -733.196547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.196547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.196547 (E_RNA) where: Base-Base interactions energy: -500.163 where: short stacking energy: -221.770 Base-Backbone interact. energy: -0.387 local terms energy: -232.645780 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -640.415874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.415874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.415874 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -206.809 Base-Backbone interact. energy: -1.091 local terms energy: -224.258656 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -58.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -647.824627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.824627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.824627 (E_RNA) where: Base-Base interactions energy: -448.832 where: short stacking energy: -199.924 Base-Backbone interact. energy: -2.210 local terms energy: -196.782232 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -518.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381790 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.765 local terms energy: -183.506028 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -41.781 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -471.167381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.167381 (E_RNA) where: Base-Base interactions energy: -296.799 where: short stacking energy: -148.879 Base-Backbone interact. energy: 1.777 local terms energy: -176.144835 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -40.375 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -342.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009314 (E_RNA) where: Base-Base interactions energy: -190.110 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.078 local terms energy: -151.820786 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -15.130 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -231.793005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.793005 (E_RNA) where: Base-Base interactions energy: -94.903 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.599 local terms energy: -136.291312 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -197.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.732298 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -67.957 Base-Backbone interact. energy: -1.524 local terms energy: -118.305332 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.293 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -765.686862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.686862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.686862 (E_RNA) where: Base-Base interactions energy: -518.020 where: short stacking energy: -238.033 Base-Backbone interact. energy: 1.102 local terms energy: -248.767930 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -755.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.038549 (E_RNA) where: Base-Base interactions energy: -512.851 where: short stacking energy: -231.818 Base-Backbone interact. energy: -0.427 local terms energy: -241.760450 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -68.192 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -747.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.786505 (E_RNA) where: Base-Base interactions energy: -516.503 where: short stacking energy: -233.418 Base-Backbone interact. energy: -0.126 local terms energy: -231.157046 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -64.128 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -635.930342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.930342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.930342 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -202.290 Base-Backbone interact. energy: 1.538 local terms energy: -213.287575 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -56.721 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: 224 Temperature: 1.100000 Total energy: -663.820264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.820264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.820264 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -197.965 Base-Backbone interact. energy: -1.559 local terms energy: -213.568256 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -58.894 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -510.275896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.275896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275896 (E_RNA) where: Base-Base interactions energy: -320.188 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.972 local terms energy: -189.115877 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -441.100869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.100869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.100869 (E_RNA) where: Base-Base interactions energy: -272.810 where: short stacking energy: -132.462 Base-Backbone interact. energy: -1.266 local terms energy: -167.025292 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -394.307659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307659 (E_RNA) where: Base-Base interactions energy: -214.890 where: short stacking energy: -135.023 Base-Backbone interact. energy: 1.198 local terms energy: -180.615180 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.403 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -250.726345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726345 (E_RNA) where: Base-Base interactions energy: -105.399 where: short stacking energy: -85.270 Base-Backbone interact. energy: 6.125 local terms energy: -151.452674 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -9.265 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -209.360610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360610 (E_RNA) where: Base-Base interactions energy: -80.833 where: short stacking energy: -75.250 Base-Backbone interact. energy: 0.793 local terms energy: -129.320626 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 0.247 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -784.207956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.207956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.207956 (E_RNA) where: Base-Base interactions energy: -531.624 where: short stacking energy: -241.010 Base-Backbone interact. energy: -0.259 local terms energy: -252.324633 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -737.836943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.836943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.836943 (E_RNA) where: Base-Base interactions energy: -496.692 where: short stacking energy: -212.313 Base-Backbone interact. energy: -1.033 local terms energy: -240.112169 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -60.864 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: 225 Temperature: 1.000000 Total energy: -732.644523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.644523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.644523 (E_RNA) where: Base-Base interactions energy: -485.130 where: short stacking energy: -212.701 Base-Backbone interact. energy: -0.564 local terms energy: -246.950603 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -67.305 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -683.741252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.741252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.741252 (E_RNA) where: Base-Base interactions energy: -456.386 where: short stacking energy: -203.254 Base-Backbone interact. energy: 1.331 local terms energy: -228.686331 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -60.915 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -632.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.898957 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -192.899 Base-Backbone interact. energy: 0.389 local terms energy: -205.046194 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -475.094036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.094036 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -159.338 Base-Backbone interact. energy: 0.122 local terms energy: -180.445873 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -491.285918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285918 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -155.700 Base-Backbone interact. energy: -1.190 local terms energy: -190.190087 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -379.031850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031850 (E_RNA) where: Base-Base interactions energy: -221.143 where: short stacking energy: -125.774 Base-Backbone interact. energy: 1.859 local terms energy: -159.748196 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -237.763361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.763361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.763361 (E_RNA) where: Base-Base interactions energy: -110.722 where: short stacking energy: -85.989 Base-Backbone interact. energy: 2.614 local terms energy: -129.655479 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: 2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -209.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.322172 (E_RNA) where: Base-Base interactions energy: -71.642 where: short stacking energy: -62.517 Base-Backbone interact. energy: 1.039 local terms energy: -138.718945 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: 4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -784.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.263760 (E_RNA) where: Base-Base interactions energy: -526.981 where: short stacking energy: -239.751 Base-Backbone interact. energy: -0.131 local terms energy: -257.152437 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -758.117091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.117091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.117091 (E_RNA) where: Base-Base interactions energy: -508.234 where: short stacking energy: -225.489 Base-Backbone interact. energy: -0.928 local terms energy: -248.955544 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -732.917810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.917810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917810 (E_RNA) where: Base-Base interactions energy: -494.432 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.675 local terms energy: -237.811295 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -687.355592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.355592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.355592 (E_RNA) where: Base-Base interactions energy: -466.880 where: short stacking energy: -201.072 Base-Backbone interact. energy: -1.647 local terms energy: -218.828164 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -609.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182937 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -170.554 Base-Backbone interact. energy: 0.116 local terms energy: -201.065515 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -471.800459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.800459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.800459 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -149.770 Base-Backbone interact. energy: 1.347 local terms energy: -183.257430 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -487.782712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.782712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.782712 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.573 local terms energy: -187.315881 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -326.762916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.762916 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -91.736 Base-Backbone interact. energy: -1.513 local terms energy: -147.265486 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -220.584113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.584113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.584113 (E_RNA) where: Base-Base interactions energy: -95.591 where: short stacking energy: -63.980 Base-Backbone interact. energy: -2.591 local terms energy: -122.402208 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -238.235321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235321 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -80.760 Base-Backbone interact. energy: -1.678 local terms energy: -149.062813 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -786.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.667736 (E_RNA) where: Base-Base interactions energy: -523.531 where: short stacking energy: -242.547 Base-Backbone interact. energy: -0.590 local terms energy: -262.547210 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -78.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -760.662939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.662939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.662939 (E_RNA) where: Base-Base interactions energy: -518.638 where: short stacking energy: -233.147 Base-Backbone interact. energy: -2.993 local terms energy: -239.031739 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -65.366 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -724.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.305962 (E_RNA) where: Base-Base interactions energy: -480.812 where: short stacking energy: -215.223 Base-Backbone interact. energy: 0.092 local terms energy: -243.586133 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -680.885491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.885491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885491 (E_RNA) where: Base-Base interactions energy: -453.017 where: short stacking energy: -207.730 Base-Backbone interact. energy: -0.990 local terms energy: -226.878070 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -628.579924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.579924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.579924 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -162.639 Base-Backbone interact. energy: -2.794 local terms energy: -216.068439 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -42.315 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: 227 Temperature: 1.150000 Total energy: -467.632241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.632241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632241 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.778 local terms energy: -174.087131 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -35.823 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -477.280032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280032 (E_RNA) where: Base-Base interactions energy: -282.785 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.130 local terms energy: -194.364201 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -326.369783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.369783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.369783 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -107.934 Base-Backbone interact. energy: 3.007 local terms energy: -143.078781 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -251.360870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.360870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.360870 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.259 local terms energy: -141.347045 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -213.936503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.936503 (E_RNA) where: Base-Base interactions energy: -71.488 where: short stacking energy: -62.492 Base-Backbone interact. energy: -1.878 local terms energy: -140.570277 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -23.428 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -775.150831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.150831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.150831 (E_RNA) where: Base-Base interactions energy: -516.327 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.901 local terms energy: -257.923764 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -747.552195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.552195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.552195 (E_RNA) where: Base-Base interactions energy: -506.032 where: short stacking energy: -242.053 Base-Backbone interact. energy: -0.379 local terms energy: -241.140666 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -696.403527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.403527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.403527 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -218.011 Base-Backbone interact. energy: -1.323 local terms energy: -220.070747 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -60.838 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: 228 Temperature: 1.050000 Total energy: -688.027962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.027962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.027962 (E_RNA) where: Base-Base interactions energy: -452.165 where: short stacking energy: -214.159 Base-Backbone interact. energy: -2.035 local terms energy: -233.827428 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -670.195783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.195783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.195783 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -190.241 Base-Backbone interact. energy: -3.303 local terms energy: -209.009305 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.862 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -494.924273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.924273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924273 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -147.369 Base-Backbone interact. energy: -1.351 local terms energy: -192.703634 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -464.908813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.908813 (E_RNA) where: Base-Base interactions energy: -277.165 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.268 local terms energy: -187.476182 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -38.044 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: 228 Temperature: 1.250000 Total energy: -331.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834835 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -92.004 Base-Backbone interact. energy: -1.699 local terms energy: -152.958466 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -11.307 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -228.811827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.811827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.811827 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.569 local terms energy: -132.956346 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -214.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.517683 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.032 local terms energy: -122.936811 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -804.852577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.852577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.852577 (E_RNA) where: Base-Base interactions energy: -550.534 where: short stacking energy: -240.120 Base-Backbone interact. energy: -3.019 local terms energy: -251.299442 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -70.226 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -720.857420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.857420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.857420 (E_RNA) where: Base-Base interactions energy: -480.225 where: short stacking energy: -236.095 Base-Backbone interact. energy: -1.507 local terms energy: -239.125898 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -70.615 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -733.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.186644 (E_RNA) where: Base-Base interactions energy: -491.289 where: short stacking energy: -221.780 Base-Backbone interact. energy: -0.284 local terms energy: -241.613664 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -69.820 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: 229 Temperature: 1.050000 Total energy: -690.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.894709 (E_RNA) where: Base-Base interactions energy: -464.137 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.599 local terms energy: -226.158413 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -654.489047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.489047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.489047 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -198.440 Base-Backbone interact. energy: -0.181 local terms energy: -207.974516 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -486.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825801 (E_RNA) where: Base-Base interactions energy: -312.645 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.559 local terms energy: -173.622242 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -34.108 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -497.619443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619443 (E_RNA) where: Base-Base interactions energy: -303.397 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.742 local terms energy: -193.479881 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -346.916706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.916706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.916706 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -110.035 Base-Backbone interact. energy: 0.497 local terms energy: -156.150475 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -239.853302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.853302 (E_RNA) where: Base-Base interactions energy: -106.430 where: short stacking energy: -96.590 Base-Backbone interact. energy: -1.142 local terms energy: -132.280798 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -213.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.125886 (E_RNA) where: Base-Base interactions energy: -87.917 where: short stacking energy: -63.486 Base-Backbone interact. energy: -1.040 local terms energy: -124.169559 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: 4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -800.624598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.624598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.624598 (E_RNA) where: Base-Base interactions energy: -539.387 where: short stacking energy: -260.711 Base-Backbone interact. energy: -0.117 local terms energy: -261.120295 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -75.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -733.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.266566 (E_RNA) where: Base-Base interactions energy: -500.415 where: short stacking energy: -241.002 Base-Backbone interact. energy: -1.021 local terms energy: -231.831296 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -739.737648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.737648 (E_RNA) where: Base-Base interactions energy: -498.905 where: short stacking energy: -227.478 Base-Backbone interact. energy: -0.282 local terms energy: -240.549974 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -71.443 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -707.450769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.450769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.450769 (E_RNA) where: Base-Base interactions energy: -470.487 where: short stacking energy: -209.625 Base-Backbone interact. energy: -0.273 local terms energy: -236.690685 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -653.385624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.385624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.385624 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -186.837 Base-Backbone interact. energy: 0.422 local terms energy: -218.302427 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -499.063425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063425 (E_RNA) where: Base-Base interactions energy: -309.573 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.316 local terms energy: -189.174721 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -436.305192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.305192 (E_RNA) where: Base-Base interactions energy: -288.088 where: short stacking energy: -122.454 Base-Backbone interact. energy: -2.449 local terms energy: -145.768259 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -24.183 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: 230 Temperature: 1.250000 Total energy: -368.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766559 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.617 local terms energy: -158.785306 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -213.106574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.106574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.106574 (E_RNA) where: Base-Base interactions energy: -91.654 where: short stacking energy: -70.015 Base-Backbone interact. energy: 2.006 local terms energy: -123.459213 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -16.680 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -188.654339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.654339 (E_RNA) where: Base-Base interactions energy: -72.444 where: short stacking energy: -64.159 Base-Backbone interact. energy: 2.055 local terms energy: -118.264859 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -783.163871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.163871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.163871 (E_RNA) where: Base-Base interactions energy: -541.416 where: short stacking energy: -251.649 Base-Backbone interact. energy: -1.912 local terms energy: -239.835559 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -74.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -771.426515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.426515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.426515 (E_RNA) where: Base-Base interactions energy: -520.051 where: short stacking energy: -245.515 Base-Backbone interact. energy: -0.849 local terms energy: -250.526880 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -701.158814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.158814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.158814 (E_RNA) where: Base-Base interactions energy: -468.893 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.528 local terms energy: -231.737800 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -694.189452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.189452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.189452 (E_RNA) where: Base-Base interactions energy: -460.505 where: short stacking energy: -200.593 Base-Backbone interact. energy: 0.976 local terms energy: -234.660538 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -665.798460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.798460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.798460 (E_RNA) where: Base-Base interactions energy: -454.454 where: short stacking energy: -208.719 Base-Backbone interact. energy: -0.945 local terms energy: -210.399168 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -58.005 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -459.549579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549579 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.640 local terms energy: -167.764084 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -455.521338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.521338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521338 (E_RNA) where: Base-Base interactions energy: -278.973 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.405 local terms energy: -176.143369 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -365.456435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456435 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -107.742 Base-Backbone interact. energy: -2.105 local terms energy: -160.351282 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -221.974637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.974637 (E_RNA) where: Base-Base interactions energy: -89.938 where: short stacking energy: -61.320 Base-Backbone interact. energy: 1.868 local terms energy: -133.904813 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -237.539890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.539890 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -69.614 Base-Backbone interact. energy: -1.006 local terms energy: -124.591038 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: 5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -789.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.504214 (E_RNA) where: Base-Base interactions energy: -535.650 where: short stacking energy: -252.960 Base-Backbone interact. energy: -1.724 local terms energy: -252.129823 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -758.682920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.682920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.682920 (E_RNA) where: Base-Base interactions energy: -523.858 where: short stacking energy: -245.729 Base-Backbone interact. energy: -0.411 local terms energy: -234.413299 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -704.858108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.858108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.858108 (E_RNA) where: Base-Base interactions energy: -466.018 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.870 local terms energy: -237.970009 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -707.419782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.419782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.419782 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -232.043 Base-Backbone interact. energy: 0.518 local terms energy: -219.325451 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -631.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.694305 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -181.794 Base-Backbone interact. energy: -1.578 local terms energy: -210.363392 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -43.321 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -452.230414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.230414 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -135.797 Base-Backbone interact. energy: -1.331 local terms energy: -171.118419 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -439.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989900 (E_RNA) where: Base-Base interactions energy: -249.718 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.605 local terms energy: -189.666984 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -25.023 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -313.290807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.290807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.290807 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -96.057 Base-Backbone interact. energy: 3.105 local terms energy: -133.970443 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -215.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.104670 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -60.926 Base-Backbone interact. energy: 7.030 local terms energy: -141.305239 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -218.359866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.359866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359866 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -63.285 Base-Backbone interact. energy: -1.299 local terms energy: -118.606985 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: 3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -795.886490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.886490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.886490 (E_RNA) where: Base-Base interactions energy: -537.864 where: short stacking energy: -249.822 Base-Backbone interact. energy: -0.857 local terms energy: -257.165520 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -765.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.639279 (E_RNA) where: Base-Base interactions energy: -517.404 where: short stacking energy: -239.437 Base-Backbone interact. energy: -0.165 local terms energy: -248.070003 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -708.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.886668 (E_RNA) where: Base-Base interactions energy: -476.925 where: short stacking energy: -216.553 Base-Backbone interact. energy: -1.093 local terms energy: -230.868794 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -681.453312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.453312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.453312 (E_RNA) where: Base-Base interactions energy: -453.355 where: short stacking energy: -207.931 Base-Backbone interact. energy: -1.513 local terms energy: -226.584818 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -632.318871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.318871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.318871 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.742 local terms energy: -202.478035 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -500.443227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443227 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -154.331 Base-Backbone interact. energy: 2.252 local terms energy: -189.790608 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -443.295709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.295709 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -133.007 Base-Backbone interact. energy: -0.763 local terms energy: -176.845444 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -29.952 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -334.394260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.394260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394260 (E_RNA) where: Base-Base interactions energy: -188.407 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.919 local terms energy: -145.068092 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -243.817249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.817249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.817249 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -72.742 Base-Backbone interact. energy: -1.075 local terms energy: -146.878636 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -209.760785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.760785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.760785 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -57.174 Base-Backbone interact. energy: -2.238 local terms energy: -127.702007 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: 8.500 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: 234 Temperature: 0.900000 Total energy: -806.399314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.399314 (E_RNA) where: Base-Base interactions energy: -553.809 where: short stacking energy: -263.111 Base-Backbone interact. energy: -0.943 local terms energy: -251.647693 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -788.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.049069 (E_RNA) where: Base-Base interactions energy: -532.892 where: short stacking energy: -235.171 Base-Backbone interact. energy: -0.444 local terms energy: -254.713335 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -702.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.439711 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -197.541 Base-Backbone interact. energy: -1.776 local terms energy: -226.205762 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -682.117153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.117153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.117153 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -194.596 Base-Backbone interact. energy: -0.540 local terms energy: -217.491019 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -630.216276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.216276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.216276 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.294 local terms energy: -205.159893 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -504.992814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992814 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -145.882 Base-Backbone interact. energy: 0.177 local terms energy: -196.589630 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -475.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180050 (E_RNA) where: Base-Base interactions energy: -293.018 where: short stacking energy: -128.649 Base-Backbone interact. energy: 0.194 local terms energy: -182.355881 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -357.266897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.266897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266897 (E_RNA) where: Base-Base interactions energy: -209.584 where: short stacking energy: -126.027 Base-Backbone interact. energy: 1.429 local terms energy: -149.111975 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -229.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.302358 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -61.549 Base-Backbone interact. energy: -1.915 local terms energy: -129.015850 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -219.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347830 (E_RNA) where: Base-Base interactions energy: -89.527 where: short stacking energy: -65.744 Base-Backbone interact. energy: 2.906 local terms energy: -132.727438 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: 6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -795.624618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.624618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624618 (E_RNA) where: Base-Base interactions energy: -545.547 where: short stacking energy: -256.411 Base-Backbone interact. energy: -0.656 local terms energy: -249.421658 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -780.188815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.188815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.188815 (E_RNA) where: Base-Base interactions energy: -530.751 where: short stacking energy: -249.543 Base-Backbone interact. energy: -1.390 local terms energy: -248.047264 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -691.051399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.051399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.051399 (E_RNA) where: Base-Base interactions energy: -458.568 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.684 local terms energy: -231.799198 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -696.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.918570 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -196.227 Base-Backbone interact. energy: -0.248 local terms energy: -237.808267 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -633.802757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.802757 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -192.039 Base-Backbone interact. energy: -2.255 local terms energy: -202.418222 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -510.187867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.187867 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.790 local terms energy: -194.740459 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -415.104847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.104847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.104847 (E_RNA) where: Base-Base interactions energy: -238.938 where: short stacking energy: -113.941 Base-Backbone interact. energy: 0.824 local terms energy: -176.991117 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -28.917 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -335.620106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.620106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.620106 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -115.048 Base-Backbone interact. energy: 0.939 local terms energy: -146.463330 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -238.672245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.672245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672245 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -71.169 Base-Backbone interact. energy: 0.397 local terms energy: -144.375643 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -3.067 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -217.454104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454104 (E_RNA) where: Base-Base interactions energy: -83.922 where: short stacking energy: -65.436 Base-Backbone interact. energy: 3.372 local terms energy: -136.904914 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -774.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.006489 (E_RNA) where: Base-Base interactions energy: -528.832 where: short stacking energy: -253.503 Base-Backbone interact. energy: -0.449 local terms energy: -244.725714 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -785.815949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.815949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.815949 (E_RNA) where: Base-Base interactions energy: -540.350 where: short stacking energy: -261.935 Base-Backbone interact. energy: -0.532 local terms energy: -244.933782 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -74.562 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -710.318217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.318217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318217 (E_RNA) where: Base-Base interactions energy: -492.400 where: short stacking energy: -208.558 Base-Backbone interact. energy: -3.498 local terms energy: -214.419888 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -692.789974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.789974 (E_RNA) where: Base-Base interactions energy: -462.421 where: short stacking energy: -213.382 Base-Backbone interact. energy: -0.623 local terms energy: -229.746380 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -603.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186161 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.476 local terms energy: -204.730678 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -514.217559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217559 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.517 local terms energy: -185.487940 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -34.547 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -440.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.280050 (E_RNA) where: Base-Base interactions energy: -272.218 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.392 local terms energy: -167.669531 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -393.638434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.638434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638434 (E_RNA) where: Base-Base interactions energy: -224.919 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.327 local terms energy: -168.392603 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -24.574 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -235.727219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.727219 (E_RNA) where: Base-Base interactions energy: -94.967 where: short stacking energy: -72.268 Base-Backbone interact. energy: 0.893 local terms energy: -141.653185 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -228.955462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.955462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.955462 (E_RNA) where: Base-Base interactions energy: -98.591 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.708 local terms energy: -129.656524 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -3.736 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -787.371914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.371914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.371914 (E_RNA) where: Base-Base interactions energy: -544.314 where: short stacking energy: -247.252 Base-Backbone interact. energy: 2.723 local terms energy: -245.781162 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -79.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -778.753835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.753835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.753835 (E_RNA) where: Base-Base interactions energy: -531.750 where: short stacking energy: -245.078 Base-Backbone interact. energy: -0.656 local terms energy: -246.348228 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -705.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.174325 (E_RNA) where: Base-Base interactions energy: -472.028 where: short stacking energy: -195.988 Base-Backbone interact. energy: 0.137 local terms energy: -233.283040 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -676.165045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.165045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.165045 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.214 local terms energy: -220.701891 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -618.571208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.571208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.571208 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -215.074 Base-Backbone interact. energy: 0.391 local terms energy: -197.956443 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -528.143659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143659 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -180.935 Base-Backbone interact. energy: -0.615 local terms energy: -185.833619 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -435.729202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.729202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729202 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -138.316 Base-Backbone interact. energy: 0.186 local terms energy: -172.456105 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.318 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -302.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569863 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -100.877 Base-Backbone interact. energy: 0.296 local terms energy: -145.536342 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -226.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821281 (E_RNA) where: Base-Base interactions energy: -92.025 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.723 local terms energy: -134.072773 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -215.667821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.667821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.667821 (E_RNA) where: Base-Base interactions energy: -75.634 where: short stacking energy: -70.743 Base-Backbone interact. energy: 0.451 local terms energy: -140.484710 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -785.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.018680 (E_RNA) where: Base-Base interactions energy: -528.819 where: short stacking energy: -243.308 Base-Backbone interact. energy: -0.577 local terms energy: -255.622368 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -763.449078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.449078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.449078 (E_RNA) where: Base-Base interactions energy: -513.305 where: short stacking energy: -237.675 Base-Backbone interact. energy: -0.941 local terms energy: -249.203638 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -702.983784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.983784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.983784 (E_RNA) where: Base-Base interactions energy: -467.796 where: short stacking energy: -236.311 Base-Backbone interact. energy: -1.912 local terms energy: -233.275837 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -65.109 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -687.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.226310 (E_RNA) where: Base-Base interactions energy: -466.579 where: short stacking energy: -205.841 Base-Backbone interact. energy: -1.208 local terms energy: -219.438498 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -26.491 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -609.180428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180428 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -173.705 Base-Backbone interact. energy: -2.159 local terms energy: -210.945748 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -27.569 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -526.198719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198719 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.786 local terms energy: -178.829481 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -457.549744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549744 (E_RNA) where: Base-Base interactions energy: -279.667 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.371 local terms energy: -177.511483 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -39.948 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -291.007921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007921 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -94.809 Base-Backbone interact. energy: 1.102 local terms energy: -130.103017 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -234.768048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.768048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.768048 (E_RNA) where: Base-Base interactions energy: -93.086 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.475 local terms energy: -141.207043 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -10.804 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -204.981327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.981327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.981327 (E_RNA) where: Base-Base interactions energy: -70.087 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.199 local terms energy: -134.694951 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: 3.906 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -811.998498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.998498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.998498 (E_RNA) where: Base-Base interactions energy: -548.862 where: short stacking energy: -263.015 Base-Backbone interact. energy: -0.922 local terms energy: -262.214291 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -77.208 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -767.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.807379 (E_RNA) where: Base-Base interactions energy: -523.464 where: short stacking energy: -244.704 Base-Backbone interact. energy: -0.878 local terms energy: -243.465203 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -702.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.646258 (E_RNA) where: Base-Base interactions energy: -465.068 where: short stacking energy: -223.210 Base-Backbone interact. energy: -1.850 local terms energy: -235.727981 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -63.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -626.163058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.163058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.163058 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.461 local terms energy: -227.407794 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -665.251756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.251756 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -200.972 Base-Backbone interact. energy: 0.758 local terms energy: -217.941063 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -56.271 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -524.179525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.179525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.179525 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.536 local terms energy: -172.764524 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -45.040 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -451.555010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555010 (E_RNA) where: Base-Base interactions energy: -287.087 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.574 local terms energy: -163.893216 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -292.273251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.273251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.273251 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -101.561 Base-Backbone interact. energy: 0.296 local terms energy: -144.994383 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -18.335 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -226.279402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.279402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.279402 (E_RNA) where: Base-Base interactions energy: -88.951 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.714 local terms energy: -136.613953 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -214.949667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.949667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.949667 (E_RNA) where: Base-Base interactions energy: -91.694 where: short stacking energy: -80.913 Base-Backbone interact. energy: 0.293 local terms energy: -123.548630 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: 2.918 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -806.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.156912 (E_RNA) where: Base-Base interactions energy: -551.061 where: short stacking energy: -255.341 Base-Backbone interact. energy: -2.253 local terms energy: -252.843092 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -758.679775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.679775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.679775 (E_RNA) where: Base-Base interactions energy: -521.276 where: short stacking energy: -243.945 Base-Backbone interact. energy: -0.755 local terms energy: -236.648337 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -725.735022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.735022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.735022 (E_RNA) where: Base-Base interactions energy: -479.827 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.827 local terms energy: -245.081572 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -66.985 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -624.181145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.181145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.181145 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -176.369 Base-Backbone interact. energy: -1.415 local terms energy: -222.274157 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -50.043 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -661.623299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.623299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.623299 (E_RNA) where: Base-Base interactions energy: -454.275 where: short stacking energy: -216.760 Base-Backbone interact. energy: 0.240 local terms energy: -207.588056 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -478.699175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699175 (E_RNA) where: Base-Base interactions energy: -286.291 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.151 local terms energy: -192.256437 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -497.410346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.410346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410346 (E_RNA) where: Base-Base interactions energy: -309.784 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.134 local terms energy: -187.492929 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -293.112504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112504 (E_RNA) where: Base-Base interactions energy: -147.762 where: short stacking energy: -83.503 Base-Backbone interact. energy: 0.366 local terms energy: -145.716791 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -7.817 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -273.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.584038 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.609 local terms energy: -147.859554 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -207.299347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.299347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.299347 (E_RNA) where: Base-Base interactions energy: -72.753 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.342 local terms energy: -134.204421 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -780.479040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.479040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.479040 (E_RNA) where: Base-Base interactions energy: -529.052 where: short stacking energy: -240.484 Base-Backbone interact. energy: -0.545 local terms energy: -250.881802 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -765.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.366742 (E_RNA) where: Base-Base interactions energy: -517.008 where: short stacking energy: -249.505 Base-Backbone interact. energy: -1.141 local terms energy: -247.218151 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -36.363 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -707.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.357277 (E_RNA) where: Base-Base interactions energy: -471.531 where: short stacking energy: -219.869 Base-Backbone interact. energy: -0.379 local terms energy: -235.446737 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -673.984947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.984947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.984947 (E_RNA) where: Base-Base interactions energy: -458.110 where: short stacking energy: -206.625 Base-Backbone interact. energy: -2.158 local terms energy: -213.716166 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.711161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711161 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -164.336 Base-Backbone interact. energy: -2.000 local terms energy: -184.810215 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -541.714960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714960 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -160.260 Base-Backbone interact. energy: 1.329 local terms energy: -190.675094 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -31.175 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -480.690954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.690954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.690954 (E_RNA) where: Base-Base interactions energy: -283.945 where: short stacking energy: -150.321 Base-Backbone interact. energy: 1.700 local terms energy: -198.446121 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -292.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936394 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -99.419 Base-Backbone interact. energy: 2.247 local terms energy: -140.333411 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -308.892817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.892817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.892817 (E_RNA) where: Base-Base interactions energy: -171.201 where: short stacking energy: -100.942 Base-Backbone interact. energy: -2.000 local terms energy: -135.691619 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -16.716 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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -200.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.056401 (E_RNA) where: Base-Base interactions energy: -84.666 where: short stacking energy: -72.953 Base-Backbone interact. energy: 0.507 local terms energy: -115.897516 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -774.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.008394 (E_RNA) where: Base-Base interactions energy: -523.883 where: short stacking energy: -246.194 Base-Backbone interact. energy: -1.121 local terms energy: -249.004920 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -786.267547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.267547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.267547 (E_RNA) where: Base-Base interactions energy: -543.596 where: short stacking energy: -245.120 Base-Backbone interact. energy: -0.583 local terms energy: -242.088154 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -78.668 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -722.114664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.114664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.114664 (E_RNA) where: Base-Base interactions energy: -477.827 where: short stacking energy: -223.510 Base-Backbone interact. energy: -1.478 local terms energy: -242.809496 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -687.336402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.336402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.336402 (E_RNA) where: Base-Base interactions energy: -471.552 where: short stacking energy: -217.993 Base-Backbone interact. energy: -0.093 local terms energy: -215.691117 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -603.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927381 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -187.282 Base-Backbone interact. energy: 3.022 local terms energy: -199.196289 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.171 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -513.586740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586740 (E_RNA) where: Base-Base interactions energy: -327.514 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.788 local terms energy: -185.284947 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -519.216266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216266 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -158.758 Base-Backbone interact. energy: -1.920 local terms energy: -191.419010 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -255.920678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.920678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.920678 (E_RNA) where: Base-Base interactions energy: -125.705 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.782 local terms energy: -129.433734 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -10.632 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -290.251980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.251980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251980 (E_RNA) where: Base-Base interactions energy: -158.681 where: short stacking energy: -90.490 Base-Backbone interact. energy: 3.200 local terms energy: -134.770335 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -4.468 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -208.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.103296 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.680 local terms energy: -132.610428 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -777.514994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.514994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.514994 (E_RNA) where: Base-Base interactions energy: -531.521 where: short stacking energy: -242.272 Base-Backbone interact. energy: -2.543 local terms energy: -243.450383 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -770.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.900477 (E_RNA) where: Base-Base interactions energy: -520.767 where: short stacking energy: -253.609 Base-Backbone interact. energy: -0.131 local terms energy: -250.002367 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -730.383137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.383137 (E_RNA) where: Base-Base interactions energy: -492.936 where: short stacking energy: -218.493 Base-Backbone interact. energy: -1.207 local terms energy: -236.240372 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -689.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.182426 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -203.695 Base-Backbone interact. energy: -1.189 local terms energy: -233.679310 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -651.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.731444 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -195.738 Base-Backbone interact. energy: -2.889 local terms energy: -214.551735 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -51.721 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -458.763053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763053 (E_RNA) where: Base-Base interactions energy: -274.877 where: short stacking energy: -145.125 Base-Backbone interact. energy: 0.981 local terms energy: -184.866675 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -34.736 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -497.591507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591507 (E_RNA) where: Base-Base interactions energy: -324.034 where: short stacking energy: -158.095 Base-Backbone interact. energy: 0.565 local terms energy: -174.122593 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.961 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -330.957131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.957131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.957131 (E_RNA) where: Base-Base interactions energy: -168.556 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.246 local terms energy: -162.154974 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -240.012661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012661 (E_RNA) where: Base-Base interactions energy: -110.228 where: short stacking energy: -82.928 Base-Backbone interact. energy: -1.020 local terms energy: -128.764331 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -28.510 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -222.074143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074143 (E_RNA) where: Base-Base interactions energy: -91.301 where: short stacking energy: -60.857 Base-Backbone interact. energy: 0.048 local terms energy: -130.821199 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -773.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.254046 (E_RNA) where: Base-Base interactions energy: -533.452 where: short stacking energy: -247.570 Base-Backbone interact. energy: -1.097 local terms energy: -238.705178 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -779.954948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.954948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954948 (E_RNA) where: Base-Base interactions energy: -536.103 where: short stacking energy: -239.236 Base-Backbone interact. energy: -0.863 local terms energy: -242.988033 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -77.161 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -719.736940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.736940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.736940 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -222.011 Base-Backbone interact. energy: -0.452 local terms energy: -219.897844 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -699.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.459755 (E_RNA) where: Base-Base interactions energy: -476.017 where: short stacking energy: -220.039 Base-Backbone interact. energy: 1.173 local terms energy: -224.616365 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -648.681350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.681350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.681350 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -200.612 Base-Backbone interact. energy: -0.280 local terms energy: -205.929693 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -48.471 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -498.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269523 (E_RNA) where: Base-Base interactions energy: -325.435 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.717 local terms energy: -172.117464 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -23.674 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -518.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286190 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -173.724 Base-Backbone interact. energy: -3.066 local terms energy: -186.450308 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.916 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: 244 Temperature: 1.250000 Total energy: -322.634106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.634106 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -111.212 Base-Backbone interact. energy: 0.930 local terms energy: -151.202090 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -223.401849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.401849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.401849 (E_RNA) where: Base-Base interactions energy: -89.103 where: short stacking energy: -89.103 Base-Backbone interact. energy: 1.270 local terms energy: -135.568068 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -4.960 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -205.478935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.478935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.478935 (E_RNA) where: Base-Base interactions energy: -76.427 where: short stacking energy: -68.222 Base-Backbone interact. energy: -0.765 local terms energy: -128.286638 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -799.391312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.391312 (E_RNA) where: Base-Base interactions energy: -545.954 where: short stacking energy: -254.437 Base-Backbone interact. energy: -0.599 local terms energy: -252.838135 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -68.361 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -793.008352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.008352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.008352 (E_RNA) where: Base-Base interactions energy: -538.381 where: short stacking energy: -254.519 Base-Backbone interact. energy: -0.065 local terms energy: -254.562546 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -76.000 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: 245 Temperature: 1.000000 Total energy: -728.482638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.482638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.482638 (E_RNA) where: Base-Base interactions energy: -501.980 where: short stacking energy: -232.503 Base-Backbone interact. energy: -0.549 local terms energy: -225.953697 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -67.680 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: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -687.588377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.588377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.588377 (E_RNA) where: Base-Base interactions energy: -464.185 where: short stacking energy: -214.591 Base-Backbone interact. energy: -0.739 local terms energy: -222.664625 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -62.990 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -635.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.334338 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -182.203 Base-Backbone interact. energy: -0.409 local terms energy: -199.930608 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -527.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140113 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -167.852 Base-Backbone interact. energy: 0.610 local terms energy: -200.919855 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -486.735551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.735551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.735551 (E_RNA) where: Base-Base interactions energy: -306.359 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.462 local terms energy: -179.914286 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -317.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.760806 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -104.668 Base-Backbone interact. energy: 1.463 local terms energy: -159.614207 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -240.557594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.557594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557594 (E_RNA) where: Base-Base interactions energy: -108.793 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.678 local terms energy: -131.087115 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -205.651660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.651660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.651660 (E_RNA) where: Base-Base interactions energy: -76.718 where: short stacking energy: -63.802 Base-Backbone interact. energy: 4.743 local terms energy: -133.675927 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 4.413 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -795.769794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.769794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.769794 (E_RNA) where: Base-Base interactions energy: -553.759 where: short stacking energy: -259.329 Base-Backbone interact. energy: -0.325 local terms energy: -241.685180 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -774.776772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.776772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.776772 (E_RNA) where: Base-Base interactions energy: -529.208 where: short stacking energy: -248.102 Base-Backbone interact. energy: -0.756 local terms energy: -244.813111 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -76.692 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -735.560040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.560040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.560040 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -234.914 Base-Backbone interact. energy: -0.072 local terms energy: -248.876817 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -71.492 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -698.811510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.811510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.811510 (E_RNA) where: Base-Base interactions energy: -466.805 where: short stacking energy: -207.488 Base-Backbone interact. energy: -2.581 local terms energy: -229.425356 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -67.619 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -644.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.576953 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -201.341 Base-Backbone interact. energy: -1.348 local terms energy: -214.833502 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -503.547398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.547398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547398 (E_RNA) where: Base-Base interactions energy: -322.502 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.806 local terms energy: -180.239859 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.604 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -483.686813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.686813 (E_RNA) where: Base-Base interactions energy: -303.251 where: short stacking energy: -157.553 Base-Backbone interact. energy: -1.429 local terms energy: -179.006609 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -31.994 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -286.429006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.429006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429006 (E_RNA) where: Base-Base interactions energy: -134.794 where: short stacking energy: -85.584 Base-Backbone interact. energy: -1.323 local terms energy: -150.311103 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -17.179 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -266.288487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.288487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.288487 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.427 local terms energy: -145.772304 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -201.706422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.706422 (E_RNA) where: Base-Base interactions energy: -86.678 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.137 local terms energy: -114.891464 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -20.957 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -771.276256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.276256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.276256 (E_RNA) where: Base-Base interactions energy: -524.975 where: short stacking energy: -244.170 Base-Backbone interact. energy: -1.408 local terms energy: -244.893340 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -789.925019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.925019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.925019 (E_RNA) where: Base-Base interactions energy: -541.584 where: short stacking energy: -228.709 Base-Backbone interact. energy: -0.902 local terms energy: -247.438980 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -753.220905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.220905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.220905 (E_RNA) where: Base-Base interactions energy: -515.806 where: short stacking energy: -248.268 Base-Backbone interact. energy: -0.128 local terms energy: -237.286621 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -703.230506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.230506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.230506 (E_RNA) where: Base-Base interactions energy: -471.577 where: short stacking energy: -220.283 Base-Backbone interact. energy: -0.530 local terms energy: -231.123765 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -613.900726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.900726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900726 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -196.159 Base-Backbone interact. energy: -0.969 local terms energy: -223.484948 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -515.003171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.003171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.003171 (E_RNA) where: Base-Base interactions energy: -316.923 where: short stacking energy: -152.096 Base-Backbone interact. energy: -1.916 local terms energy: -196.163866 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -27.083 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -469.253095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.253095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253095 (E_RNA) where: Base-Base interactions energy: -297.176 where: short stacking energy: -142.371 Base-Backbone interact. energy: -2.509 local terms energy: -169.567886 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -347.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.482374 (E_RNA) where: Base-Base interactions energy: -195.224 where: short stacking energy: -112.891 Base-Backbone interact. energy: -1.255 local terms energy: -151.003350 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -263.723060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.723060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723060 (E_RNA) where: Base-Base interactions energy: -129.557 where: short stacking energy: -87.821 Base-Backbone interact. energy: -1.377 local terms energy: -132.789047 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -209.108181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.108181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.108181 (E_RNA) where: Base-Base interactions energy: -72.094 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.674 local terms energy: -136.339483 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: 3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -804.103900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.103900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.103900 (E_RNA) where: Base-Base interactions energy: -547.960 where: short stacking energy: -251.645 Base-Backbone interact. energy: -1.271 local terms energy: -254.872952 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -76.142 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -780.349128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.349128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.349128 (E_RNA) where: Base-Base interactions energy: -538.709 where: short stacking energy: -235.079 Base-Backbone interact. energy: -0.673 local terms energy: -240.966582 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -72.136 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -753.273560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.273560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.273560 (E_RNA) where: Base-Base interactions energy: -504.026 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.667 local terms energy: -248.580041 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -691.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.542746 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -203.064 Base-Backbone interact. energy: -0.513 local terms energy: -245.160585 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -61.784 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -618.100962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.100962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.100962 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.103 local terms energy: -217.699090 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -524.262791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262791 (E_RNA) where: Base-Base interactions energy: -313.735 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.553 local terms energy: -209.974340 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -46.522 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -507.176371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176371 (E_RNA) where: Base-Base interactions energy: -316.995 where: short stacking energy: -147.415 Base-Backbone interact. energy: -1.655 local terms energy: -188.526188 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -302.751034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.751034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751034 (E_RNA) where: Base-Base interactions energy: -152.556 where: short stacking energy: -103.590 Base-Backbone interact. energy: -1.735 local terms energy: -148.460729 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -214.387669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.387669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.387669 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.748 local terms energy: -144.236687 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -208.621627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.621627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.621627 (E_RNA) where: Base-Base interactions energy: -73.706 where: short stacking energy: -53.552 Base-Backbone interact. energy: 0.882 local terms energy: -135.798045 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -816.646431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.646431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.646431 (E_RNA) where: Base-Base interactions energy: -563.900 where: short stacking energy: -251.196 Base-Backbone interact. energy: -1.370 local terms energy: -251.376692 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -77.912 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: 249 Temperature: 0.950000 Total energy: -762.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.926198 (E_RNA) where: Base-Base interactions energy: -509.606 where: short stacking energy: -248.735 Base-Backbone interact. energy: -1.462 local terms energy: -251.858362 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -69.648 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -737.485769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.485769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.485769 (E_RNA) where: Base-Base interactions energy: -484.473 where: short stacking energy: -222.900 Base-Backbone interact. energy: -1.259 local terms energy: -251.753513 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -709.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.829409 (E_RNA) where: Base-Base interactions energy: -474.147 where: short stacking energy: -226.439 Base-Backbone interact. energy: -1.954 local terms energy: -233.728805 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -625.181543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.181543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.181543 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -200.273 Base-Backbone interact. energy: -0.634 local terms energy: -210.454375 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -531.366161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366161 (E_RNA) where: Base-Base interactions energy: -340.161 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.695 local terms energy: -190.510521 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -467.715751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.715751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.715751 (E_RNA) where: Base-Base interactions energy: -291.745 where: short stacking energy: -141.692 Base-Backbone interact. energy: -1.214 local terms energy: -174.756843 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -241.278714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278714 (E_RNA) where: Base-Base interactions energy: -101.447 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.282 local terms energy: -139.549134 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -26.665 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -305.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.451495 (E_RNA) where: Base-Base interactions energy: -173.871 where: short stacking energy: -106.445 Base-Backbone interact. energy: 0.169 local terms energy: -131.749432 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -216.682126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.682126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.682126 (E_RNA) where: Base-Base interactions energy: -96.049 where: short stacking energy: -76.810 Base-Backbone interact. energy: -1.030 local terms energy: -119.602974 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -5.464 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -774.800537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.800537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.800537 (E_RNA) where: Base-Base interactions energy: -533.056 where: short stacking energy: -251.562 Base-Backbone interact. energy: -0.439 local terms energy: -241.305062 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -66.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -786.345704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.345704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.345704 (E_RNA) where: Base-Base interactions energy: -533.168 where: short stacking energy: -253.396 Base-Backbone interact. energy: -1.262 local terms energy: -251.915292 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -742.106476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.106476 (E_RNA) where: Base-Base interactions energy: -507.246 where: short stacking energy: -245.901 Base-Backbone interact. energy: -1.499 local terms energy: -233.361990 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -695.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.445047 (E_RNA) where: Base-Base interactions energy: -467.195 where: short stacking energy: -200.292 Base-Backbone interact. energy: -0.039 local terms energy: -228.210971 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -32.687 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -627.814328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.814328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814328 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.471 local terms energy: -196.737875 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.826 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -503.050682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050682 (E_RNA) where: Base-Base interactions energy: -302.873 where: short stacking energy: -157.077 Base-Backbone interact. energy: 0.189 local terms energy: -200.366875 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -43.043 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -486.921555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921555 (E_RNA) where: Base-Base interactions energy: -313.176 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.642 local terms energy: -173.103658 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -266.988928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.988928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.988928 (E_RNA) where: Base-Base interactions energy: -124.283 where: short stacking energy: -75.335 Base-Backbone interact. energy: -0.633 local terms energy: -142.073392 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -285.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409942 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.519 local terms energy: -141.979657 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -245.250105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.250105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.250105 (E_RNA) where: Base-Base interactions energy: -112.790 where: short stacking energy: -66.215 Base-Backbone interact. energy: -1.293 local terms energy: -131.167738 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -780.578079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.578079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.578079 (E_RNA) where: Base-Base interactions energy: -544.874 where: short stacking energy: -249.606 Base-Backbone interact. energy: -0.586 local terms energy: -235.118089 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -33.152 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -771.376473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.376473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.376473 (E_RNA) where: Base-Base interactions energy: -527.920 where: short stacking energy: -235.978 Base-Backbone interact. energy: -0.283 local terms energy: -243.173441 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -751.605200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.605200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.605200 (E_RNA) where: Base-Base interactions energy: -504.125 where: short stacking energy: -235.134 Base-Backbone interact. energy: 0.011 local terms energy: -247.490669 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -68.590 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -687.090373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.090373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.090373 (E_RNA) where: Base-Base interactions energy: -471.890 where: short stacking energy: -214.411 Base-Backbone interact. energy: -1.334 local terms energy: -213.865441 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -62.323 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -667.811314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.811314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.811314 (E_RNA) where: Base-Base interactions energy: -459.337 where: short stacking energy: -202.992 Base-Backbone interact. energy: -0.577 local terms energy: -207.897177 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -525.506613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506613 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -169.578 Base-Backbone interact. energy: 0.647 local terms energy: -201.802966 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.607 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -505.125571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.125571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125571 (E_RNA) where: Base-Base interactions energy: -308.750 where: short stacking energy: -145.862 Base-Backbone interact. energy: 1.518 local terms energy: -197.893088 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -290.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.323009 (E_RNA) where: Base-Base interactions energy: -136.165 where: short stacking energy: -94.958 Base-Backbone interact. energy: 1.903 local terms energy: -156.060371 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -303.149795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.149795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.149795 (E_RNA) where: Base-Base interactions energy: -155.690 where: short stacking energy: -98.294 Base-Backbone interact. energy: -1.490 local terms energy: -145.969310 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -259.748548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.748548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.748548 (E_RNA) where: Base-Base interactions energy: -128.611 where: short stacking energy: -98.487 Base-Backbone interact. energy: 2.145 local terms energy: -133.282474 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -11.031 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -778.168343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.168343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.168343 (E_RNA) where: Base-Base interactions energy: -526.905 where: short stacking energy: -242.810 Base-Backbone interact. energy: -0.085 local terms energy: -251.178294 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -765.033330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.033330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.033330 (E_RNA) where: Base-Base interactions energy: -519.952 where: short stacking energy: -244.317 Base-Backbone interact. energy: -0.578 local terms energy: -244.503540 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -39.040 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -735.311462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.311462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.311462 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.846 local terms energy: -237.742260 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -71.798 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -743.108244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.108244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.108244 (E_RNA) where: Base-Base interactions energy: -506.586 where: short stacking energy: -247.761 Base-Backbone interact. energy: -1.352 local terms energy: -235.170713 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -659.601726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.601726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.601726 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -198.472 Base-Backbone interact. energy: -1.083 local terms energy: -209.879263 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -511.105752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105752 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -163.591 Base-Backbone interact. energy: 1.567 local terms energy: -193.644875 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -41.275 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -480.951567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951567 (E_RNA) where: Base-Base interactions energy: -299.344 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.433 local terms energy: -181.174100 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -319.550259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550259 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -110.985 Base-Backbone interact. energy: -0.371 local terms energy: -155.403361 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -305.175329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.175329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.175329 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.738 local terms energy: -136.138818 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -243.856423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.856423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856423 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.400 local terms energy: -116.885573 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.221 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -783.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.503146 (E_RNA) where: Base-Base interactions energy: -535.617 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.375 local terms energy: -247.510831 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -771.178255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.178255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.178255 (E_RNA) where: Base-Base interactions energy: -537.571 where: short stacking energy: -247.030 Base-Backbone interact. energy: -0.151 local terms energy: -233.456464 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -67.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -706.829253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.829253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.829253 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -209.785 Base-Backbone interact. energy: -2.758 local terms energy: -237.579641 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -736.374206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.374206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.374206 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -229.774 Base-Backbone interact. energy: -0.291 local terms energy: -248.488239 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -646.093259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.093259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.093259 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -185.767 Base-Backbone interact. energy: -2.565 local terms energy: -215.808880 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -503.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979611 (E_RNA) where: Base-Base interactions energy: -330.672 where: short stacking energy: -176.783 Base-Backbone interact. energy: -0.545 local terms energy: -172.761979 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -501.753317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753317 (E_RNA) where: Base-Base interactions energy: -319.590 where: short stacking energy: -149.728 Base-Backbone interact. energy: 1.213 local terms energy: -183.376716 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -28.722 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -323.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.860134 (E_RNA) where: Base-Base interactions energy: -166.520 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.547 local terms energy: -156.793120 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -14.023 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -290.727444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.727444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.727444 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -71.990 Base-Backbone interact. energy: -1.665 local terms energy: -152.497758 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -197.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.099192 (E_RNA) where: Base-Base interactions energy: -82.006 where: short stacking energy: -56.287 Base-Backbone interact. energy: 2.084 local terms energy: -117.176362 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: 10.369 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -765.917504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.917504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.917504 (E_RNA) where: Base-Base interactions energy: -511.878 where: short stacking energy: -236.690 Base-Backbone interact. energy: -0.519 local terms energy: -253.520452 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -756.579168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.579168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.579168 (E_RNA) where: Base-Base interactions energy: -507.847 where: short stacking energy: -233.986 Base-Backbone interact. energy: -1.045 local terms energy: -247.687843 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -747.555084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.555084 (E_RNA) where: Base-Base interactions energy: -505.553 where: short stacking energy: -229.049 Base-Backbone interact. energy: 0.402 local terms energy: -242.404044 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -699.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.476375 (E_RNA) where: Base-Base interactions energy: -468.021 where: short stacking energy: -218.319 Base-Backbone interact. energy: -0.042 local terms energy: -231.413364 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -22.011 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -645.671563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.671563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.671563 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -191.798 Base-Backbone interact. energy: -2.143 local terms energy: -206.529970 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -483.080401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080401 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -128.971 Base-Backbone interact. energy: -1.028 local terms energy: -170.612849 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -491.684485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684485 (E_RNA) where: Base-Base interactions energy: -307.824 where: short stacking energy: -157.695 Base-Backbone interact. energy: -2.697 local terms energy: -181.162902 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.806 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -324.928924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.928924 (E_RNA) where: Base-Base interactions energy: -165.342 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.955 local terms energy: -158.632048 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -265.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087642 (E_RNA) where: Base-Base interactions energy: -126.953 where: short stacking energy: -90.224 Base-Backbone interact. energy: 2.306 local terms energy: -140.440969 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -26.445 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -189.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.950266 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -59.869 Base-Backbone interact. energy: -1.044 local terms energy: -115.886866 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: 7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -773.040079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.040079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.040079 (E_RNA) where: Base-Base interactions energy: -528.364 where: short stacking energy: -250.806 Base-Backbone interact. energy: -0.787 local terms energy: -243.888897 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -76.483 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -760.404543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.404543 (E_RNA) where: Base-Base interactions energy: -517.709 where: short stacking energy: -243.418 Base-Backbone interact. energy: -0.101 local terms energy: -242.594442 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -771.165249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.165249 (E_RNA) where: Base-Base interactions energy: -529.274 where: short stacking energy: -246.601 Base-Backbone interact. energy: -0.111 local terms energy: -241.779822 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -686.303314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.303314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.303314 (E_RNA) where: Base-Base interactions energy: -463.344 where: short stacking energy: -213.279 Base-Backbone interact. energy: -1.976 local terms energy: -220.983614 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -59.456 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -636.724411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.724411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.724411 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -211.405 Base-Backbone interact. energy: -2.234 local terms energy: -213.708032 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -55.354 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -495.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.754109 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.843 local terms energy: -170.932564 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -471.888265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888265 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.139 local terms energy: -169.480869 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -354.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.952294 (E_RNA) where: Base-Base interactions energy: -204.846 where: short stacking energy: -111.111 Base-Backbone interact. energy: -2.636 local terms energy: -147.470043 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -272.747921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.747921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.747921 (E_RNA) where: Base-Base interactions energy: -137.493 where: short stacking energy: -84.976 Base-Backbone interact. energy: 0.211 local terms energy: -135.466190 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -192.607593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.607593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.607593 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -55.864 Base-Backbone interact. energy: -1.070 local terms energy: -126.325964 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: 8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -781.111568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.111568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.111568 (E_RNA) where: Base-Base interactions energy: -526.811 where: short stacking energy: -241.501 Base-Backbone interact. energy: -1.357 local terms energy: -252.943959 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -748.352044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.352044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.352044 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -227.789 Base-Backbone interact. energy: -2.340 local terms energy: -248.129240 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -762.678700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.678700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.678700 (E_RNA) where: Base-Base interactions energy: -530.600 where: short stacking energy: -247.866 Base-Backbone interact. energy: 0.084 local terms energy: -232.162789 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -72.154 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -678.136993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.136993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.136993 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -204.048 Base-Backbone interact. energy: -2.247 local terms energy: -230.201984 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -636.505084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.505084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505084 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -191.652 Base-Backbone interact. energy: -1.414 local terms energy: -183.790473 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -495.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953096 (E_RNA) where: Base-Base interactions energy: -334.758 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.220 local terms energy: -160.975008 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -313.217875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.217875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.217875 (E_RNA) where: Base-Base interactions energy: -148.123 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.991 local terms energy: -164.103766 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -11.734 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -471.444313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.444313 (E_RNA) where: Base-Base interactions energy: -309.856 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.820 local terms energy: -160.768324 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -281.385247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385247 (E_RNA) where: Base-Base interactions energy: -145.054 where: short stacking energy: -78.563 Base-Backbone interact. energy: 1.560 local terms energy: -137.891511 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -16.824 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -206.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.018692 (E_RNA) where: Base-Base interactions energy: -89.866 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.248 local terms energy: -115.904980 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: 7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -783.864109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.864109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.864109 (E_RNA) where: Base-Base interactions energy: -532.303 where: short stacking energy: -238.778 Base-Backbone interact. energy: -0.898 local terms energy: -250.662510 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -74.665 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -788.050450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.050450 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -258.015 Base-Backbone interact. energy: -0.363 local terms energy: -247.675999 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -735.655646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.655646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.655646 (E_RNA) where: Base-Base interactions energy: -505.688 where: short stacking energy: -217.390 Base-Backbone interact. energy: -0.604 local terms energy: -229.363117 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -663.609538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.609538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.609538 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -200.641 Base-Backbone interact. energy: 0.026 local terms energy: -217.690351 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -643.025415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.025415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.025415 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -202.926 Base-Backbone interact. energy: -1.071 local terms energy: -201.706389 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -52.182 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -553.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.903142 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -190.444 Base-Backbone interact. energy: -1.649 local terms energy: -193.700241 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -46.072 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: 257 Temperature: 1.200000 Total energy: -320.409702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.409702 (E_RNA) where: Base-Base interactions energy: -162.355 where: short stacking energy: -82.734 Base-Backbone interact. energy: 0.290 local terms energy: -158.344525 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -23.721 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -417.249554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.249554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.249554 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.394 local terms energy: -155.944696 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -252.263597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.263597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.263597 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.362 local terms energy: -127.977049 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -212.564741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.564741 (E_RNA) where: Base-Base interactions energy: -85.001 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.948 local terms energy: -126.615001 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -798.248574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.248574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.248574 (E_RNA) where: Base-Base interactions energy: -537.803 where: short stacking energy: -251.949 Base-Backbone interact. energy: -1.589 local terms energy: -258.857408 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -74.067 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -768.240503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.240503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.240503 (E_RNA) where: Base-Base interactions energy: -524.953 where: short stacking energy: -239.375 Base-Backbone interact. energy: -0.517 local terms energy: -242.770642 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -70.798 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -716.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.544543 (E_RNA) where: Base-Base interactions energy: -475.235 where: short stacking energy: -209.102 Base-Backbone interact. energy: -0.829 local terms energy: -240.481130 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -682.488461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.488461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.488461 (E_RNA) where: Base-Base interactions energy: -468.104 where: short stacking energy: -215.159 Base-Backbone interact. energy: -0.592 local terms energy: -213.792378 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -635.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.341408 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -187.944 Base-Backbone interact. energy: -0.801 local terms energy: -201.163813 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -540.207113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207113 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.534 local terms energy: -191.084345 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -470.568798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.568798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568798 (E_RNA) where: Base-Base interactions energy: -293.277 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.437 local terms energy: -176.854934 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -291.414328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.414328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414328 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -88.140 Base-Backbone interact. energy: -3.133 local terms energy: -133.953295 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -8.174 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -267.484945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.484945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.484945 (E_RNA) where: Base-Base interactions energy: -153.431 where: short stacking energy: -83.318 Base-Backbone interact. energy: -1.305 local terms energy: -112.748785 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -226.090322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.090322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.090322 (E_RNA) where: Base-Base interactions energy: -103.162 where: short stacking energy: -63.992 Base-Backbone interact. energy: 0.816 local terms energy: -123.744767 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: 9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -802.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.035282 (E_RNA) where: Base-Base interactions energy: -533.271 where: short stacking energy: -246.000 Base-Backbone interact. energy: 0.232 local terms energy: -268.996065 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -783.251779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.251779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.251779 (E_RNA) where: Base-Base interactions energy: -539.772 where: short stacking energy: -238.447 Base-Backbone interact. energy: -0.439 local terms energy: -243.040561 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -72.558 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -718.254287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.254287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.254287 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -210.613 Base-Backbone interact. energy: -0.056 local terms energy: -236.614711 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -38.461 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -665.241932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.241932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.241932 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -218.354 Base-Backbone interact. energy: -1.621 local terms energy: -204.474887 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -57.026 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -656.314263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.314263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.314263 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -211.273 Base-Backbone interact. energy: -0.548 local terms energy: -208.273237 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -503.614018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.614018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614018 (E_RNA) where: Base-Base interactions energy: -329.923 where: short stacking energy: -165.693 Base-Backbone interact. energy: 0.055 local terms energy: -173.746398 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -476.340970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.340970 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -143.906 Base-Backbone interact. energy: 0.508 local terms energy: -171.734788 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -26.683 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -276.243953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.243953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.243953 (E_RNA) where: Base-Base interactions energy: -116.245 where: short stacking energy: -100.921 Base-Backbone interact. energy: 0.525 local terms energy: -160.524185 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -221.565288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.565288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.565288 (E_RNA) where: Base-Base interactions energy: -91.147 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.666 local terms energy: -129.751990 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -2.595 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: 259 Temperature: 1.350000 Total energy: -252.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.902586 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -72.544 Base-Backbone interact. energy: -4.164 local terms energy: -139.601535 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -783.327390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.327390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.327390 (E_RNA) where: Base-Base interactions energy: -535.035 where: short stacking energy: -240.991 Base-Backbone interact. energy: -0.932 local terms energy: -247.360480 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -767.318354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.318354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.318354 (E_RNA) where: Base-Base interactions energy: -513.382 where: short stacking energy: -245.018 Base-Backbone interact. energy: 0.457 local terms energy: -254.392995 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -745.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.383301 (E_RNA) where: Base-Base interactions energy: -504.723 where: short stacking energy: -229.752 Base-Backbone interact. energy: -1.083 local terms energy: -239.577288 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -670.378336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.378336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.378336 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -201.120 Base-Backbone interact. energy: -2.309 local terms energy: -227.003288 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -664.737492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.737492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.737492 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -195.085 Base-Backbone interact. energy: -0.923 local terms energy: -207.644176 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -52.764 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -483.778919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778919 (E_RNA) where: Base-Base interactions energy: -293.589 where: short stacking energy: -145.375 Base-Backbone interact. energy: -1.071 local terms energy: -189.118835 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -489.592137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.592137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592137 (E_RNA) where: Base-Base interactions energy: -311.350 where: short stacking energy: -157.700 Base-Backbone interact. energy: 0.289 local terms energy: -178.530885 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -246.741807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741807 (E_RNA) where: Base-Base interactions energy: -108.704 where: short stacking energy: -82.665 Base-Backbone interact. energy: 3.324 local terms energy: -141.361248 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -222.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.345567 (E_RNA) where: Base-Base interactions energy: -96.432 where: short stacking energy: -84.358 Base-Backbone interact. energy: 1.845 local terms energy: -127.758013 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -212.280210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280210 (E_RNA) where: Base-Base interactions energy: -89.615 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.964 local terms energy: -121.701517 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: 5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -794.069764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.069764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.069764 (E_RNA) where: Base-Base interactions energy: -536.683 where: short stacking energy: -257.561 Base-Backbone interact. energy: -0.330 local terms energy: -257.057263 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -772.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.789247 (E_RNA) where: Base-Base interactions energy: -518.457 where: short stacking energy: -241.080 Base-Backbone interact. energy: -0.306 local terms energy: -254.025854 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -71.885 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -740.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.313702 (E_RNA) where: Base-Base interactions energy: -508.575 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.441 local terms energy: -231.297144 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -691.499171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.499171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.499171 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -207.704 Base-Backbone interact. energy: -1.351 local terms energy: -225.571372 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -637.190422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.190422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.190422 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -188.819 Base-Backbone interact. energy: -1.410 local terms energy: -223.326573 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -520.470022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470022 (E_RNA) where: Base-Base interactions energy: -330.076 where: short stacking energy: -145.847 Base-Backbone interact. energy: -1.138 local terms energy: -189.255533 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -481.062915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.062915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062915 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -147.161 Base-Backbone interact. energy: 0.147 local terms energy: -182.374528 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -248.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.907286 (E_RNA) where: Base-Base interactions energy: -96.224 where: short stacking energy: -72.836 Base-Backbone interact. energy: 3.842 local terms energy: -156.525580 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -214.399358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.399358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.399358 (E_RNA) where: Base-Base interactions energy: -77.456 where: short stacking energy: -64.493 Base-Backbone interact. energy: 0.237 local terms energy: -137.180203 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 3.406 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -204.062094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062094 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -59.927 Base-Backbone interact. energy: -1.397 local terms energy: -133.510490 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -809.114859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.114859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.114859 (E_RNA) where: Base-Base interactions energy: -543.692 where: short stacking energy: -251.947 Base-Backbone interact. energy: -0.095 local terms energy: -265.327813 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -76.023 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -794.231179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.231179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.231179 (E_RNA) where: Base-Base interactions energy: -544.058 where: short stacking energy: -248.822 Base-Backbone interact. energy: 6.823 local terms energy: -256.996894 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -741.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.738276 (E_RNA) where: Base-Base interactions energy: -510.021 where: short stacking energy: -228.377 Base-Backbone interact. energy: -1.346 local terms energy: -230.371085 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -63.932 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -684.712610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.712610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.712610 (E_RNA) where: Base-Base interactions energy: -457.601 where: short stacking energy: -222.404 Base-Backbone interact. energy: 1.515 local terms energy: -228.626079 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -612.347771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.347771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347771 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -187.520 Base-Backbone interact. energy: -1.822 local terms energy: -219.325661 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -57.259 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -544.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067190 (E_RNA) where: Base-Base interactions energy: -363.882 where: short stacking energy: -179.860 Base-Backbone interact. energy: -2.157 local terms energy: -178.028501 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -34.647 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: 262 Temperature: 1.200000 Total energy: -462.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.659252 (E_RNA) where: Base-Base interactions energy: -281.792 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.985 local terms energy: -181.852633 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -276.113553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.113553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.113553 (E_RNA) where: Base-Base interactions energy: -135.442 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.847 local terms energy: -139.824331 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -224.809365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.809365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.809365 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.931 local terms energy: -147.945618 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -4.404 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -228.981553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.981553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.981553 (E_RNA) where: Base-Base interactions energy: -106.400 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.405 local terms energy: -122.176031 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -808.677735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.677735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.677735 (E_RNA) where: Base-Base interactions energy: -554.087 where: short stacking energy: -246.077 Base-Backbone interact. energy: -2.402 local terms energy: -252.188348 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -72.594 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: 263 Temperature: 0.950000 Total energy: -773.290521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.290521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.290521 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -237.107 Base-Backbone interact. energy: -1.241 local terms energy: -243.741870 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -740.733662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.733662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.733662 (E_RNA) where: Base-Base interactions energy: -501.729 where: short stacking energy: -222.406 Base-Backbone interact. energy: -1.751 local terms energy: -237.253773 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -64.707 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: 263 Temperature: 1.050000 Total energy: -661.635839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.635839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.635839 (E_RNA) where: Base-Base interactions energy: -457.237 where: short stacking energy: -209.668 Base-Backbone interact. energy: 1.318 local terms energy: -205.716889 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -621.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.628111 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -184.800 Base-Backbone interact. energy: -0.780 local terms energy: -200.712888 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608602 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.174 local terms energy: -185.805393 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -452.224602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.224602 (E_RNA) where: Base-Base interactions energy: -280.925 where: short stacking energy: -141.825 Base-Backbone interact. energy: 0.771 local terms energy: -172.070144 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -299.886778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.886778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.886778 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -109.660 Base-Backbone interact. energy: 2.852 local terms energy: -159.112083 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -232.437404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.437404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.437404 (E_RNA) where: Base-Base interactions energy: -97.305 where: short stacking energy: -59.090 Base-Backbone interact. energy: -1.191 local terms energy: -133.942003 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -200.892381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.892381 (E_RNA) where: Base-Base interactions energy: -83.276 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.260 local terms energy: -117.356671 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: 7.568 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -796.194544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.194544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.194544 (E_RNA) where: Base-Base interactions energy: -542.380 where: short stacking energy: -247.848 Base-Backbone interact. energy: -0.251 local terms energy: -253.563491 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -78.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -780.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.548400 (E_RNA) where: Base-Base interactions energy: -538.558 where: short stacking energy: -244.178 Base-Backbone interact. energy: -1.566 local terms energy: -240.424724 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -701.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.514341 (E_RNA) where: Base-Base interactions energy: -477.932 where: short stacking energy: -217.295 Base-Backbone interact. energy: -1.386 local terms energy: -222.195940 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -60.412 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -746.550225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.550225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.550225 (E_RNA) where: Base-Base interactions energy: -501.091 where: short stacking energy: -236.024 Base-Backbone interact. energy: -1.611 local terms energy: -243.847638 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -558.274915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274915 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -166.046 Base-Backbone interact. energy: -1.050 local terms energy: -193.790617 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -40.784 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -608.870343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.870343 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -179.113 Base-Backbone interact. energy: -1.564 local terms energy: -189.326012 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -478.361038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.361038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361038 (E_RNA) where: Base-Base interactions energy: -305.009 where: short stacking energy: -146.937 Base-Backbone interact. energy: 0.151 local terms energy: -173.503138 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -304.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.769428 (E_RNA) where: Base-Base interactions energy: -158.809 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.741 local terms energy: -145.218813 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -260.944272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.944272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.944272 (E_RNA) where: Base-Base interactions energy: -112.472 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.960 local terms energy: -147.512934 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -204.530756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.530756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.530756 (E_RNA) where: Base-Base interactions energy: -75.949 where: short stacking energy: -73.733 Base-Backbone interact. energy: 4.395 local terms energy: -132.976982 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -789.753681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.753681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.753681 (E_RNA) where: Base-Base interactions energy: -532.924 where: short stacking energy: -252.008 Base-Backbone interact. energy: -1.190 local terms energy: -255.640072 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -71.528 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: 265 Temperature: 0.950000 Total energy: -790.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.581248 (E_RNA) where: Base-Base interactions energy: -542.973 where: short stacking energy: -249.812 Base-Backbone interact. energy: -0.178 local terms energy: -247.430259 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -717.985514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.985514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.985514 (E_RNA) where: Base-Base interactions energy: -477.552 where: short stacking energy: -211.791 Base-Backbone interact. energy: -0.207 local terms energy: -240.226234 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -73.341 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -718.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.598842 (E_RNA) where: Base-Base interactions energy: -478.370 where: short stacking energy: -212.385 Base-Backbone interact. energy: -2.074 local terms energy: -238.154875 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -594.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002109 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -186.183 Base-Backbone interact. energy: 1.558 local terms energy: -212.649309 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -46.926 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -607.863239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863239 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -179.955 Base-Backbone interact. energy: -1.101 local terms energy: -201.245587 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.375 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -485.763524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.763524 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -145.747 Base-Backbone interact. energy: 0.551 local terms energy: -192.645177 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -23.031 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -297.656808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.656808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.656808 (E_RNA) where: Base-Base interactions energy: -162.030 where: short stacking energy: -94.317 Base-Backbone interact. energy: -2.939 local terms energy: -132.687596 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -9.362 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: 265 Temperature: 1.300000 Total energy: -297.587188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587188 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.887 local terms energy: -132.424756 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -2.977 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -211.360180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360180 (E_RNA) where: Base-Base interactions energy: -89.834 where: short stacking energy: -79.674 Base-Backbone interact. energy: 1.918 local terms energy: -123.444512 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -806.770865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.770865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.770865 (E_RNA) where: Base-Base interactions energy: -557.349 where: short stacking energy: -254.088 Base-Backbone interact. energy: 0.046 local terms energy: -249.467813 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -77.537 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: 266 Temperature: 0.950000 Total energy: -769.237656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.237656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.237656 (E_RNA) where: Base-Base interactions energy: -518.741 where: short stacking energy: -223.969 Base-Backbone interact. energy: -2.007 local terms energy: -248.490317 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -747.081794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.081794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.081794 (E_RNA) where: Base-Base interactions energy: -489.668 where: short stacking energy: -228.683 Base-Backbone interact. energy: -2.070 local terms energy: -255.343974 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -69.335 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -679.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890919 (E_RNA) where: Base-Base interactions energy: -465.055 where: short stacking energy: -196.098 Base-Backbone interact. energy: -0.900 local terms energy: -213.935790 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -62.104 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183823 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -170.131 Base-Backbone interact. energy: -1.757 local terms energy: -204.693090 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -541.558008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.558008 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.316 local terms energy: -173.565777 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -29.654 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -467.252665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.252665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.252665 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -146.139 Base-Backbone interact. energy: -1.812 local terms energy: -168.211892 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -312.203388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.203388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.203388 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.794 local terms energy: -153.450606 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -303.122298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.122298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.122298 (E_RNA) where: Base-Base interactions energy: -164.885 where: short stacking energy: -94.280 Base-Backbone interact. energy: -1.522 local terms energy: -136.715689 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -204.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.099729 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.614 local terms energy: -149.128801 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: 1.240 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -798.478480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.478480 (E_RNA) where: Base-Base interactions energy: -550.773 where: short stacking energy: -265.109 Base-Backbone interact. energy: 0.142 local terms energy: -247.847902 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -761.191911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.191911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.191911 (E_RNA) where: Base-Base interactions energy: -522.894 where: short stacking energy: -238.587 Base-Backbone interact. energy: -0.636 local terms energy: -237.662301 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -738.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839053 (E_RNA) where: Base-Base interactions energy: -513.574 where: short stacking energy: -240.398 Base-Backbone interact. energy: -0.327 local terms energy: -224.937624 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -665.103212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.103212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.103212 (E_RNA) where: Base-Base interactions energy: -449.338 where: short stacking energy: -201.805 Base-Backbone interact. energy: 1.960 local terms energy: -217.725048 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -630.352439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.352439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.352439 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.672 local terms energy: -219.983636 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -542.647184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647184 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.864 local terms energy: -190.556735 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -500.938652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.938652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938652 (E_RNA) where: Base-Base interactions energy: -325.194 where: short stacking energy: -145.578 Base-Backbone interact. energy: 2.778 local terms energy: -178.523062 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -31.174 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: 267 Temperature: 1.250000 Total energy: -308.633666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.633666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.633666 (E_RNA) where: Base-Base interactions energy: -145.385 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.103 local terms energy: -163.146349 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -14.881 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -295.882601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.882601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.882601 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -75.034 Base-Backbone interact. energy: 0.145 local terms energy: -151.770805 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -233.241884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241884 (E_RNA) where: Base-Base interactions energy: -93.500 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.690 local terms energy: -139.052155 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -795.017074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.017074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.017074 (E_RNA) where: Base-Base interactions energy: -534.861 where: short stacking energy: -245.808 Base-Backbone interact. energy: -0.421 local terms energy: -259.734735 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -770.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.509149 (E_RNA) where: Base-Base interactions energy: -530.556 where: short stacking energy: -238.763 Base-Backbone interact. energy: -0.507 local terms energy: -239.445956 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -720.137165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.137165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.137165 (E_RNA) where: Base-Base interactions energy: -501.757 where: short stacking energy: -239.614 Base-Backbone interact. energy: -0.211 local terms energy: -218.169586 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -60.132 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: 268 Temperature: 1.050000 Total energy: -676.675566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.675566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.675566 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -220.852 Base-Backbone interact. energy: -2.612 local terms energy: -232.573471 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -604.352475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352475 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -200.892 Base-Backbone interact. energy: -0.501 local terms energy: -193.541018 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -20.043 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.533396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533396 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.482 local terms energy: -200.544986 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -499.789956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789956 (E_RNA) where: Base-Base interactions energy: -318.601 where: short stacking energy: -151.121 Base-Backbone interact. energy: -1.128 local terms energy: -180.060636 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -313.467402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.467402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.467402 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -115.505 Base-Backbone interact. energy: 1.326 local terms energy: -156.084277 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -13.639 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -222.611626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611626 (E_RNA) where: Base-Base interactions energy: -76.655 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.922 local terms energy: -145.034286 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: 1.343 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -199.097414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.097414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.097414 (E_RNA) where: Base-Base interactions energy: -71.935 where: short stacking energy: -65.240 Base-Backbone interact. energy: -2.970 local terms energy: -124.192523 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -800.338428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.338428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.338428 (E_RNA) where: Base-Base interactions energy: -529.807 where: short stacking energy: -243.164 Base-Backbone interact. energy: -2.004 local terms energy: -268.526961 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -77.240 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -743.072772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.072772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.072772 (E_RNA) where: Base-Base interactions energy: -490.355 where: short stacking energy: -227.775 Base-Backbone interact. energy: 0.167 local terms energy: -252.884171 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -748.145991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.145991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.145991 (E_RNA) where: Base-Base interactions energy: -514.581 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.885 local terms energy: -232.680176 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -688.530421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.530421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.530421 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -224.921 Base-Backbone interact. energy: -1.315 local terms energy: -233.947030 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -32.426 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -617.193089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.193089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193089 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -170.747 Base-Backbone interact. energy: -3.172 local terms energy: -205.029503 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -49.353 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.652392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.652392 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.339 local terms energy: -204.890283 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -31.558 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -504.557290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.557290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557290 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -139.286 Base-Backbone interact. energy: -1.221 local terms energy: -197.484661 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -39.730 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -329.411224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.411224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.411224 (E_RNA) where: Base-Base interactions energy: -183.348 where: short stacking energy: -99.843 Base-Backbone interact. energy: 2.690 local terms energy: -148.752855 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -15.830 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -246.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.790964 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.918 local terms energy: -134.461029 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -204.292402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292402 (E_RNA) where: Base-Base interactions energy: -76.518 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.888 local terms energy: -126.886614 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -799.811000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.811000 (E_RNA) where: Base-Base interactions energy: -549.148 where: short stacking energy: -252.086 Base-Backbone interact. energy: -0.730 local terms energy: -249.933149 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -759.416970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.416970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.416970 (E_RNA) where: Base-Base interactions energy: -511.470 where: short stacking energy: -231.126 Base-Backbone interact. energy: -1.172 local terms energy: -246.774873 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -70.468 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: 270 Temperature: 1.000000 Total energy: -747.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.760324 (E_RNA) where: Base-Base interactions energy: -509.269 where: short stacking energy: -231.398 Base-Backbone interact. energy: -0.304 local terms energy: -238.187420 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -65.415 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -687.457979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.457979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.457979 (E_RNA) where: Base-Base interactions energy: -461.274 where: short stacking energy: -223.885 Base-Backbone interact. energy: -0.597 local terms energy: -225.586854 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -62.809 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -596.815602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815602 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -156.635 Base-Backbone interact. energy: -1.146 local terms energy: -202.318681 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -33.940 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -573.094220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094220 (E_RNA) where: Base-Base interactions energy: -364.913 where: short stacking energy: -166.637 Base-Backbone interact. energy: -1.806 local terms energy: -206.374867 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -499.745078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745078 (E_RNA) where: Base-Base interactions energy: -309.541 where: short stacking energy: -156.024 Base-Backbone interact. energy: -1.013 local terms energy: -189.191176 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -305.242323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.242323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242323 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.692 local terms energy: -135.667202 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -16.047 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -236.433085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.433085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.433085 (E_RNA) where: Base-Base interactions energy: -97.278 where: short stacking energy: -94.320 Base-Backbone interact. energy: 1.234 local terms energy: -140.389067 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -202.967665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.967665 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.196 local terms energy: -133.385410 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -4.059 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -785.222241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.222241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.222241 (E_RNA) where: Base-Base interactions energy: -533.608 where: short stacking energy: -246.032 Base-Backbone interact. energy: -0.622 local terms energy: -250.991653 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -76.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -766.535917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.535917 (E_RNA) where: Base-Base interactions energy: -516.995 where: short stacking energy: -233.681 Base-Backbone interact. energy: -1.323 local terms energy: -248.218895 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -65.329 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -754.307531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.307531 (E_RNA) where: Base-Base interactions energy: -530.459 where: short stacking energy: -244.654 Base-Backbone interact. energy: -0.506 local terms energy: -223.342300 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -670.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.550544 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -225.000 Base-Backbone interact. energy: -2.413 local terms energy: -230.229235 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -604.177593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177593 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -191.959 Base-Backbone interact. energy: -0.826 local terms energy: -198.854117 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -563.181900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181900 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -171.474 Base-Backbone interact. energy: -1.779 local terms energy: -197.612289 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -46.291 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -526.872238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.872238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.872238 (E_RNA) where: Base-Base interactions energy: -347.654 where: short stacking energy: -155.895 Base-Backbone interact. energy: -1.578 local terms energy: -177.640670 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -293.357177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.357177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.357177 (E_RNA) where: Base-Base interactions energy: -149.511 where: short stacking energy: -90.681 Base-Backbone interact. energy: 0.618 local terms energy: -144.464526 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -209.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.804862 (E_RNA) where: Base-Base interactions energy: -82.610 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.918 local terms energy: -126.276230 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -210.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219461 (E_RNA) where: Base-Base interactions energy: -96.828 where: short stacking energy: -68.967 Base-Backbone interact. energy: 3.094 local terms energy: -116.485381 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -788.980991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.980991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.980991 (E_RNA) where: Base-Base interactions energy: -534.841 where: short stacking energy: -243.839 Base-Backbone interact. energy: -0.916 local terms energy: -253.223787 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -747.792498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.792498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.792498 (E_RNA) where: Base-Base interactions energy: -499.343 where: short stacking energy: -230.623 Base-Backbone interact. energy: -0.971 local terms energy: -247.478262 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -752.197307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.197307 (E_RNA) where: Base-Base interactions energy: -507.921 where: short stacking energy: -230.274 Base-Backbone interact. energy: 0.705 local terms energy: -244.981626 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -64.562 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -652.780896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.780896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.780896 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -204.483 Base-Backbone interact. energy: 0.535 local terms energy: -233.661759 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -61.216 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -608.069556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069556 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -168.911 Base-Backbone interact. energy: -1.725 local terms energy: -192.450377 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -563.158230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158230 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -180.558 Base-Backbone interact. energy: -0.950 local terms energy: -204.634601 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -550.024812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024812 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.055 local terms energy: -183.660766 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -301.462132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.462132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.462132 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -110.053 Base-Backbone interact. energy: 1.594 local terms energy: -149.148703 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -13.001 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -253.352376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.352376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352376 (E_RNA) where: Base-Base interactions energy: -115.245 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.173 local terms energy: -137.934628 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -220.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203018 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.480 local terms energy: -124.409233 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -785.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.275170 (E_RNA) where: Base-Base interactions energy: -531.364 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.133 local terms energy: -253.778337 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -70.117 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -749.210348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.210348 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -234.842 Base-Backbone interact. energy: -2.062 local terms energy: -237.808558 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -753.139673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.139673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.139673 (E_RNA) where: Base-Base interactions energy: -510.058 where: short stacking energy: -231.897 Base-Backbone interact. energy: -1.711 local terms energy: -241.370116 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -695.696408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.696408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.696408 (E_RNA) where: Base-Base interactions energy: -464.031 where: short stacking energy: -219.334 Base-Backbone interact. energy: 1.306 local terms energy: -232.971716 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -612.408572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.408572 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -172.641 Base-Backbone interact. energy: -1.232 local terms energy: -193.734053 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -551.753187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.753187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753187 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -183.936 Base-Backbone interact. energy: -2.234 local terms energy: -176.495032 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -531.832414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832414 (E_RNA) where: Base-Base interactions energy: -337.058 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.481 local terms energy: -194.293302 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -27.663 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -310.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549518 (E_RNA) where: Base-Base interactions energy: -167.768 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.777 local terms energy: -142.004790 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -259.606103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.606103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.606103 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.825 local terms energy: -122.248749 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.381 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -200.395614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.395614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.395614 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -69.078 Base-Backbone interact. energy: 1.875 local terms energy: -122.116538 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: 8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -796.778935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.778935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.778935 (E_RNA) where: Base-Base interactions energy: -540.745 where: short stacking energy: -255.292 Base-Backbone interact. energy: 0.122 local terms energy: -256.156363 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -736.234828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.234828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.234828 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -214.549 Base-Backbone interact. energy: -0.527 local terms energy: -244.463403 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -752.870758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.870758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.870758 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -230.777 Base-Backbone interact. energy: -0.510 local terms energy: -244.548827 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -71.445 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -659.517280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.517280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.517280 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.848 local terms energy: -229.671004 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -607.388825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388825 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -196.388 Base-Backbone interact. energy: -0.505 local terms energy: -222.590473 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801721 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -177.425 Base-Backbone interact. energy: -0.632 local terms energy: -196.980651 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.042 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -495.335175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.335175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335175 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -149.062 Base-Backbone interact. energy: 0.851 local terms energy: -186.832763 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -28.266 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -295.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.629090 (E_RNA) where: Base-Base interactions energy: -153.999 where: short stacking energy: -93.210 Base-Backbone interact. energy: 2.462 local terms energy: -144.092280 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -10.520 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -217.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915290 (E_RNA) where: Base-Base interactions energy: -76.478 where: short stacking energy: -66.258 Base-Backbone interact. energy: 0.582 local terms energy: -142.019209 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -214.483734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.483734 (E_RNA) where: Base-Base interactions energy: -94.711 where: short stacking energy: -55.732 Base-Backbone interact. energy: 0.781 local terms energy: -120.554605 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -794.213129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.213129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.213129 (E_RNA) where: Base-Base interactions energy: -530.747 where: short stacking energy: -259.945 Base-Backbone interact. energy: -0.344 local terms energy: -263.121674 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -784.303804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.303804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.303804 (E_RNA) where: Base-Base interactions energy: -527.139 where: short stacking energy: -231.497 Base-Backbone interact. energy: -0.856 local terms energy: -256.308523 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -709.709786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.709786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.709786 (E_RNA) where: Base-Base interactions energy: -481.679 where: short stacking energy: -206.822 Base-Backbone interact. energy: -0.443 local terms energy: -227.587054 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -669.665862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.665862 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -244.001 Base-Backbone interact. energy: 2.881 local terms energy: -226.848007 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -64.804 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -575.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174987 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.313 local terms energy: -201.022481 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -44.734 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -578.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221037 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.029 local terms energy: -199.558658 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -508.778420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.778420 (E_RNA) where: Base-Base interactions energy: -303.874 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.673 local terms energy: -204.231614 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -295.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.780336 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.449 local terms energy: -144.910646 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -23.873 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -226.427021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.427021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.427021 (E_RNA) where: Base-Base interactions energy: -84.905 where: short stacking energy: -77.602 Base-Backbone interact. energy: 2.309 local terms energy: -143.831160 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -212.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111727 (E_RNA) where: Base-Base interactions energy: -93.725 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.885 local terms energy: -117.501745 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: 10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -798.232095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.232095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.232095 (E_RNA) where: Base-Base interactions energy: -544.731 where: short stacking energy: -245.492 Base-Backbone interact. energy: -1.216 local terms energy: -252.284901 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -755.878085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.878085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.878085 (E_RNA) where: Base-Base interactions energy: -523.720 where: short stacking energy: -253.945 Base-Backbone interact. energy: -0.275 local terms energy: -231.883054 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -34.006 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -715.433328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.433328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.433328 (E_RNA) where: Base-Base interactions energy: -480.493 where: short stacking energy: -198.217 Base-Backbone interact. energy: -1.188 local terms energy: -233.752101 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -676.100583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.100583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.100583 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -217.836 Base-Backbone interact. energy: -2.245 local terms energy: -231.097232 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -607.098845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098845 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.625 local terms energy: -208.691201 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -553.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297181 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -169.166 Base-Backbone interact. energy: 1.825 local terms energy: -200.844645 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -496.267504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.267504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267504 (E_RNA) where: Base-Base interactions energy: -302.042 where: short stacking energy: -149.185 Base-Backbone interact. energy: 1.625 local terms energy: -195.850931 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -29.518 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -343.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.710051 (E_RNA) where: Base-Base interactions energy: -210.168 where: short stacking energy: -113.894 Base-Backbone interact. energy: -2.481 local terms energy: -131.061200 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -227.097435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.097435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.097435 (E_RNA) where: Base-Base interactions energy: -76.363 where: short stacking energy: -77.196 Base-Backbone interact. energy: 0.239 local terms energy: -150.973397 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: 10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -202.007642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.007642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.007642 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -46.973 Base-Backbone interact. energy: -0.412 local terms energy: -128.968623 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: 7.651 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -804.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.546254 (E_RNA) where: Base-Base interactions energy: -553.130 where: short stacking energy: -242.267 Base-Backbone interact. energy: -1.899 local terms energy: -249.516974 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -36.004 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -749.750727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.750727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.750727 (E_RNA) where: Base-Base interactions energy: -516.078 where: short stacking energy: -228.680 Base-Backbone interact. energy: -0.056 local terms energy: -233.616618 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -69.721 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -721.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.837862 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -208.556 Base-Backbone interact. energy: -0.694 local terms energy: -231.648433 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -658.791960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.791960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.791960 (E_RNA) where: Base-Base interactions energy: -428.662 where: short stacking energy: -218.315 Base-Backbone interact. energy: -0.551 local terms energy: -229.579498 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -601.650115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650115 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -179.778 Base-Backbone interact. energy: -0.390 local terms energy: -197.741274 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -592.526547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526547 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -187.724 Base-Backbone interact. energy: -0.679 local terms energy: -210.092379 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -52.308 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -492.645284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.645284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.645284 (E_RNA) where: Base-Base interactions energy: -309.019 where: short stacking energy: -149.142 Base-Backbone interact. energy: -1.765 local terms energy: -181.861477 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -37.684 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -336.285380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.285380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.285380 (E_RNA) where: Base-Base interactions energy: -176.010 where: short stacking energy: -100.757 Base-Backbone interact. energy: -1.680 local terms energy: -158.595180 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -211.276533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.276533 (E_RNA) where: Base-Base interactions energy: -85.870 where: short stacking energy: -62.871 Base-Backbone interact. energy: 3.495 local terms energy: -128.901091 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -20.020 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -213.727274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727274 (E_RNA) where: Base-Base interactions energy: -78.439 where: short stacking energy: -76.919 Base-Backbone interact. energy: -1.825 local terms energy: -133.463948 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -790.021026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.021026 (E_RNA) where: Base-Base interactions energy: -546.746 where: short stacking energy: -244.889 Base-Backbone interact. energy: -1.214 local terms energy: -242.061254 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -770.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.395749 (E_RNA) where: Base-Base interactions energy: -513.542 where: short stacking energy: -240.530 Base-Backbone interact. energy: 1.434 local terms energy: -258.287096 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -731.355983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.355983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.355983 (E_RNA) where: Base-Base interactions energy: -505.730 where: short stacking energy: -212.002 Base-Backbone interact. energy: -1.753 local terms energy: -223.872999 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -64.535 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: 278 Temperature: 1.050000 Total energy: -650.302304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.302304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.302304 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.203 local terms energy: -217.105967 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -575.192662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192662 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -185.970 Base-Backbone interact. energy: 0.536 local terms energy: -204.507745 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -591.837540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837540 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -178.741 Base-Backbone interact. energy: -1.831 local terms energy: -195.054906 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -512.382115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.382115 (E_RNA) where: Base-Base interactions energy: -334.182 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.768 local terms energy: -177.432101 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -35.275 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -336.482998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.482998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.482998 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.922 local terms energy: -171.621298 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -12.170 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -215.999490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.999490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.999490 (E_RNA) where: Base-Base interactions energy: -91.668 where: short stacking energy: -79.537 Base-Backbone interact. energy: 2.797 local terms energy: -127.127821 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -16.649 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -232.520038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.520038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.520038 (E_RNA) where: Base-Base interactions energy: -90.274 where: short stacking energy: -54.539 Base-Backbone interact. energy: -0.104 local terms energy: -142.141267 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -780.120719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.120719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.120719 (E_RNA) where: Base-Base interactions energy: -528.475 where: short stacking energy: -255.008 Base-Backbone interact. energy: -1.298 local terms energy: -250.347501 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -72.057 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -753.884430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.884430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.884430 (E_RNA) where: Base-Base interactions energy: -502.491 where: short stacking energy: -245.456 Base-Backbone interact. energy: -0.561 local terms energy: -250.832659 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -726.071911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.071911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.071911 (E_RNA) where: Base-Base interactions energy: -487.494 where: short stacking energy: -218.665 Base-Backbone interact. energy: -0.908 local terms energy: -237.669983 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -659.495105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.495105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.495105 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -199.094 Base-Backbone interact. energy: 1.177 local terms energy: -230.889152 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -56.891 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -593.318429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318429 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -196.825 Base-Backbone interact. energy: -1.972 local terms energy: -214.385687 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -54.630 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.050110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050110 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -183.722 Base-Backbone interact. energy: -1.343 local terms energy: -193.148881 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -27.659 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -486.056971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.056971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.056971 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.619 local terms energy: -162.363950 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.108 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -337.149658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.149658 (E_RNA) where: Base-Base interactions energy: -177.051 where: short stacking energy: -100.322 Base-Backbone interact. energy: 1.171 local terms energy: -161.270280 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -8.057 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -227.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.127859 (E_RNA) where: Base-Base interactions energy: -76.387 where: short stacking energy: -59.772 Base-Backbone interact. energy: -1.884 local terms energy: -148.856670 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -5.156 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -202.514851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.514851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514851 (E_RNA) where: Base-Base interactions energy: -70.790 where: short stacking energy: -57.830 Base-Backbone interact. energy: 0.958 local terms energy: -132.682223 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.142 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -765.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.507284 (E_RNA) where: Base-Base interactions energy: -529.896 where: short stacking energy: -243.789 Base-Backbone interact. energy: -1.126 local terms energy: -234.484568 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -754.373356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.373356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.373356 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -238.240 Base-Backbone interact. energy: -0.739 local terms energy: -242.934574 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -730.940835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.940835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.940835 (E_RNA) where: Base-Base interactions energy: -494.942 where: short stacking energy: -230.790 Base-Backbone interact. energy: -0.728 local terms energy: -235.270216 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -669.046795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.046795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.046795 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -220.939 Base-Backbone interact. energy: -0.348 local terms energy: -219.741553 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -66.997 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -607.562522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562522 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.539 local terms energy: -213.523574 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -48.118 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -564.666336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666336 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -192.462 Base-Backbone interact. energy: 1.221 local terms energy: -183.792943 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.597 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -469.669564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669564 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -128.812 Base-Backbone interact. energy: -1.164 local terms energy: -163.328912 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -323.686443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.686443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686443 (E_RNA) where: Base-Base interactions energy: -173.874 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.660 local terms energy: -149.152513 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -9.615 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -240.382369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.382369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.382369 (E_RNA) where: Base-Base interactions energy: -103.882 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.316 local terms energy: -136.183812 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -217.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.385511 (E_RNA) where: Base-Base interactions energy: -103.892 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.724 local terms energy: -112.768653 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -10.256 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -761.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.650406 (E_RNA) where: Base-Base interactions energy: -513.227 where: short stacking energy: -217.089 Base-Backbone interact. energy: -3.120 local terms energy: -245.303683 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -73.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -757.279515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.279515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.279515 (E_RNA) where: Base-Base interactions energy: -511.967 where: short stacking energy: -250.759 Base-Backbone interact. energy: -1.058 local terms energy: -244.255076 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -73.390 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -716.187753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.187753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.187753 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -228.176 Base-Backbone interact. energy: 0.703 local terms energy: -226.110088 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -671.058858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.058858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.058858 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.460 local terms energy: -227.738303 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -613.830595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.830595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830595 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -189.673 Base-Backbone interact. energy: -0.444 local terms energy: -213.771908 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -28.913 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -521.232902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232902 (E_RNA) where: Base-Base interactions energy: -324.671 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.723 local terms energy: -195.838864 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -35.478 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -485.689885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689885 (E_RNA) where: Base-Base interactions energy: -319.424 where: short stacking energy: -139.860 Base-Backbone interact. energy: 0.646 local terms energy: -166.912075 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -23.165 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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -299.145411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.145411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.145411 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -93.790 Base-Backbone interact. energy: -1.346 local terms energy: -150.963604 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -232.338310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.338310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.338310 (E_RNA) where: Base-Base interactions energy: -93.608 where: short stacking energy: -76.270 Base-Backbone interact. energy: 0.228 local terms energy: -138.958422 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -215.172346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.172346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.172346 (E_RNA) where: Base-Base interactions energy: -78.250 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.995 local terms energy: -135.927310 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -778.134894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.134894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.134894 (E_RNA) where: Base-Base interactions energy: -523.875 where: short stacking energy: -238.562 Base-Backbone interact. energy: -2.619 local terms energy: -251.640496 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -757.752270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.752270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.752270 (E_RNA) where: Base-Base interactions energy: -514.012 where: short stacking energy: -243.184 Base-Backbone interact. energy: -0.340 local terms energy: -243.400316 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -40.793 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -715.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.977788 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -217.880 Base-Backbone interact. energy: -0.892 local terms energy: -228.527063 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -65.071 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -644.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.915543 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -207.279 Base-Backbone interact. energy: -0.330 local terms energy: -227.536367 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -608.869238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869238 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -192.917 Base-Backbone interact. energy: -0.711 local terms energy: -200.775900 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -569.768766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768766 (E_RNA) where: Base-Base interactions energy: -354.682 where: short stacking energy: -190.879 Base-Backbone interact. energy: -0.542 local terms energy: -214.544860 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -486.119214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.119214 (E_RNA) where: Base-Base interactions energy: -290.323 where: short stacking energy: -143.271 Base-Backbone interact. energy: 1.403 local terms energy: -197.198829 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -303.750397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.750397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.750397 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.002 local terms energy: -140.759336 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -226.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.375844 (E_RNA) where: Base-Base interactions energy: -76.627 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.746 local terms energy: -149.003378 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: 2.312 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -199.614627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.614627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.614627 (E_RNA) where: Base-Base interactions energy: -78.569 where: short stacking energy: -65.103 Base-Backbone interact. energy: -2.063 local terms energy: -118.982811 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -0.252 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -784.163735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.163735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.163735 (E_RNA) where: Base-Base interactions energy: -542.634 where: short stacking energy: -262.414 Base-Backbone interact. energy: -1.400 local terms energy: -240.129164 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -760.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.822827 (E_RNA) where: Base-Base interactions energy: -507.923 where: short stacking energy: -241.843 Base-Backbone interact. energy: -0.225 local terms energy: -252.675005 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -730.225126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.225126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.225126 (E_RNA) where: Base-Base interactions energy: -501.491 where: short stacking energy: -230.056 Base-Backbone interact. energy: 1.896 local terms energy: -230.630167 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -62.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -642.752110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.752110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.752110 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -213.006 Base-Backbone interact. energy: -0.408 local terms energy: -209.221744 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -58.898 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: 283 Temperature: 1.100000 Total energy: -634.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.301061 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -191.954 Base-Backbone interact. energy: 0.428 local terms energy: -212.786730 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.377 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -532.911022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911022 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.983 local terms energy: -186.118991 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -493.048893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048893 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.335 local terms energy: -186.859270 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -19.824 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -300.203591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.203591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.203591 (E_RNA) where: Base-Base interactions energy: -139.978 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.826 local terms energy: -159.399469 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -216.131018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.131018 (E_RNA) where: Base-Base interactions energy: -88.088 where: short stacking energy: -67.842 Base-Backbone interact. energy: 0.600 local terms energy: -128.642944 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -210.361570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.361570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.361570 (E_RNA) where: Base-Base interactions energy: -77.952 where: short stacking energy: -57.788 Base-Backbone interact. energy: 1.999 local terms energy: -134.408970 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -768.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456289 (E_RNA) where: Base-Base interactions energy: -520.305 where: short stacking energy: -246.250 Base-Backbone interact. energy: -1.048 local terms energy: -247.102859 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -770.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.194689 (E_RNA) where: Base-Base interactions energy: -516.896 where: short stacking energy: -246.110 Base-Backbone interact. energy: 0.810 local terms energy: -254.109596 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -703.485871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.485871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485871 (E_RNA) where: Base-Base interactions energy: -482.367 where: short stacking energy: -219.363 Base-Backbone interact. energy: -1.409 local terms energy: -219.709325 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -644.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.756700 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -200.915 Base-Backbone interact. energy: -1.697 local terms energy: -209.050619 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -618.999814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.999814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.999814 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -190.443 Base-Backbone interact. energy: -0.303 local terms energy: -213.919116 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -30.122 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -589.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921456 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -180.223 Base-Backbone interact. energy: -0.582 local terms energy: -203.588408 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -475.591418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.591418 (E_RNA) where: Base-Base interactions energy: -292.228 where: short stacking energy: -149.910 Base-Backbone interact. energy: 0.388 local terms energy: -183.751945 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -316.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.139138 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -91.515 Base-Backbone interact. energy: -1.336 local terms energy: -145.361817 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -243.498085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.498085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.498085 (E_RNA) where: Base-Base interactions energy: -90.321 where: short stacking energy: -89.202 Base-Backbone interact. energy: -1.032 local terms energy: -152.144745 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -202.986021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.986021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.986021 (E_RNA) where: Base-Base interactions energy: -84.992 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.906 local terms energy: -117.088168 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -775.176818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.176818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.176818 (E_RNA) where: Base-Base interactions energy: -510.525 where: short stacking energy: -243.237 Base-Backbone interact. energy: -0.842 local terms energy: -263.809908 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -757.060905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.060905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.060905 (E_RNA) where: Base-Base interactions energy: -513.721 where: short stacking energy: -239.714 Base-Backbone interact. energy: -0.627 local terms energy: -242.713497 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -723.280207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.280207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.280207 (E_RNA) where: Base-Base interactions energy: -491.603 where: short stacking energy: -213.160 Base-Backbone interact. energy: -0.756 local terms energy: -230.920714 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -618.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.875281 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -202.444 Base-Backbone interact. energy: -0.868 local terms energy: -195.421301 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -629.038977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.038977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.038977 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -195.009 Base-Backbone interact. energy: -1.223 local terms energy: -216.521529 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -61.255 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -598.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301837 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.203 local terms energy: -214.291410 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -488.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.770881 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -140.278 Base-Backbone interact. energy: -1.062 local terms energy: -169.768824 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -346.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218027 (E_RNA) where: Base-Base interactions energy: -194.631 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.331 local terms energy: -151.255559 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -21.892 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -229.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.658770 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -70.702 Base-Backbone interact. energy: -0.002 local terms energy: -139.066993 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -9.006 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -200.379395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.379395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.379395 (E_RNA) where: Base-Base interactions energy: -78.458 where: short stacking energy: -72.020 Base-Backbone interact. energy: 1.917 local terms energy: -123.838135 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -4.113 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -761.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.903082 (E_RNA) where: Base-Base interactions energy: -526.086 where: short stacking energy: -242.811 Base-Backbone interact. energy: 0.309 local terms energy: -236.126210 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -757.673893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.673893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.673893 (E_RNA) where: Base-Base interactions energy: -517.479 where: short stacking energy: -241.379 Base-Backbone interact. energy: -0.558 local terms energy: -239.637264 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -715.355786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.355786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.355786 (E_RNA) where: Base-Base interactions energy: -487.557 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.563 local terms energy: -227.236401 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -652.143898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.143898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.143898 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -198.005 Base-Backbone interact. energy: 1.450 local terms energy: -236.696628 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -37.243 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -649.854745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.854745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854745 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -204.369 Base-Backbone interact. energy: -0.520 local terms energy: -204.707099 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -26.498 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -613.778720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778720 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -181.997 Base-Backbone interact. energy: -2.129 local terms energy: -208.889506 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -489.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334030 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -153.986 Base-Backbone interact. energy: -1.326 local terms energy: -181.416736 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -354.235529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.235529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.235529 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -86.394 Base-Backbone interact. energy: -1.174 local terms energy: -177.532116 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -230.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.378220 (E_RNA) where: Base-Base interactions energy: -95.891 where: short stacking energy: -76.269 Base-Backbone interact. energy: 0.012 local terms energy: -134.498921 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: 2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -215.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.006749 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.081 local terms energy: -135.600809 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -761.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.213921 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -241.535 Base-Backbone interact. energy: -0.488 local terms energy: -243.326082 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -27.616 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -753.784542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.784542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.784542 (E_RNA) where: Base-Base interactions energy: -517.443 where: short stacking energy: -245.219 Base-Backbone interact. energy: -0.079 local terms energy: -236.263170 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -67.355 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -727.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.293597 (E_RNA) where: Base-Base interactions energy: -493.046 where: short stacking energy: -231.832 Base-Backbone interact. energy: 1.118 local terms energy: -235.365501 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -665.255844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.255844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.255844 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -207.661 Base-Backbone interact. energy: -0.454 local terms energy: -218.338880 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -652.319339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.319339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.319339 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -207.024 Base-Backbone interact. energy: -2.244 local terms energy: -225.631382 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -620.036574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.036574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036574 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -187.199 Base-Backbone interact. energy: -1.593 local terms energy: -208.998066 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -469.090424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.090424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090424 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.296 local terms energy: -186.908316 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -35.946 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -351.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150385 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -106.466 Base-Backbone interact. energy: -1.442 local terms energy: -156.072103 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -221.990273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.990273 (E_RNA) where: Base-Base interactions energy: -91.474 where: short stacking energy: -77.582 Base-Backbone interact. energy: 1.889 local terms energy: -132.405102 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: 9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -214.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.334391 (E_RNA) where: Base-Base interactions energy: -81.908 where: short stacking energy: -62.828 Base-Backbone interact. energy: 1.559 local terms energy: -133.986104 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: 6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -763.299428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.299428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.299428 (E_RNA) where: Base-Base interactions energy: -515.629 where: short stacking energy: -243.575 Base-Backbone interact. energy: -2.115 local terms energy: -245.555165 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -754.659459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.659459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.659459 (E_RNA) where: Base-Base interactions energy: -513.181 where: short stacking energy: -239.668 Base-Backbone interact. energy: 2.667 local terms energy: -244.145203 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -71.544 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -717.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.700714 (E_RNA) where: Base-Base interactions energy: -494.444 where: short stacking energy: -221.307 Base-Backbone interact. energy: -0.598 local terms energy: -222.659548 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -690.144170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.144170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.144170 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -217.690 Base-Backbone interact. energy: -1.394 local terms energy: -239.966087 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -664.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828124 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.548 local terms energy: -231.306774 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -617.135764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135764 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -191.816 Base-Backbone interact. energy: -0.255 local terms energy: -219.986694 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -30.586 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -475.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.669316 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -139.421 Base-Backbone interact. energy: -1.375 local terms energy: -168.290300 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -323.099292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.099292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.099292 (E_RNA) where: Base-Base interactions energy: -197.345 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.102 local terms energy: -125.652542 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -207.565288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.565288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.565288 (E_RNA) where: Base-Base interactions energy: -80.314 where: short stacking energy: -68.272 Base-Backbone interact. energy: 1.214 local terms energy: -128.465306 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: 3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -196.301416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.301416 (E_RNA) where: Base-Base interactions energy: -77.110 where: short stacking energy: -65.846 Base-Backbone interact. energy: 0.984 local terms energy: -120.175834 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: 6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -762.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.086839 (E_RNA) where: Base-Base interactions energy: -530.457 where: short stacking energy: -240.178 Base-Backbone interact. energy: -1.757 local terms energy: -229.873150 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -729.654288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.654288 (E_RNA) where: Base-Base interactions energy: -508.784 where: short stacking energy: -218.494 Base-Backbone interact. energy: 1.672 local terms energy: -222.542033 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -746.027496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.027496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.027496 (E_RNA) where: Base-Base interactions energy: -494.381 where: short stacking energy: -234.862 Base-Backbone interact. energy: -1.488 local terms energy: -250.158534 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -654.539708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.539708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.539708 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -210.505 Base-Backbone interact. energy: -0.116 local terms energy: -219.110226 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -672.842337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.842337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.842337 (E_RNA) where: Base-Base interactions energy: -462.881 where: short stacking energy: -204.066 Base-Backbone interact. energy: -0.233 local terms energy: -209.729046 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -609.785335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785335 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -196.323 Base-Backbone interact. energy: -0.692 local terms energy: -207.570474 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -55.981 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -447.774115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.774115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.774115 (E_RNA) where: Base-Base interactions energy: -277.705 where: short stacking energy: -139.513 Base-Backbone interact. energy: -1.088 local terms energy: -168.981402 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -22.969 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -278.263973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.263973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.263973 (E_RNA) where: Base-Base interactions energy: -150.127 where: short stacking energy: -61.792 Base-Backbone interact. energy: 4.761 local terms energy: -132.898363 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: 6.622 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -222.879430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.879430 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -70.264 Base-Backbone interact. energy: 1.516 local terms energy: -143.542818 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -210.554179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.554179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.554179 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -77.423 Base-Backbone interact. energy: -1.512 local terms energy: -121.543255 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -779.909222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.909222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.909222 (E_RNA) where: Base-Base interactions energy: -515.231 where: short stacking energy: -246.188 Base-Backbone interact. energy: -0.863 local terms energy: -263.815809 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -739.537127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.537127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.537127 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -227.468 Base-Backbone interact. energy: -0.738 local terms energy: -242.645984 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -752.198199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.198199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.198199 (E_RNA) where: Base-Base interactions energy: -496.749 where: short stacking energy: -245.558 Base-Backbone interact. energy: -0.326 local terms energy: -255.122952 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -75.305 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -719.366610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.366610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366610 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.527 local terms energy: -226.777160 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -69.329 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -631.316852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.316852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.316852 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -210.191 Base-Backbone interact. energy: -1.508 local terms energy: -207.094205 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -29.127 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -656.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.984271 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -198.053 Base-Backbone interact. energy: 1.067 local terms energy: -206.222580 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -453.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828983 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -137.398 Base-Backbone interact. energy: 0.511 local terms energy: -190.524135 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -303.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478735 (E_RNA) where: Base-Base interactions energy: -133.877 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.483 local terms energy: -169.118315 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -217.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.845453 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -67.511 Base-Backbone interact. energy: -1.364 local terms energy: -142.567748 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -225.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934578 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -47.562 Base-Backbone interact. energy: 1.108 local terms energy: -149.011477 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -1.523 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -784.720525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.720525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.720525 (E_RNA) where: Base-Base interactions energy: -524.114 where: short stacking energy: -260.707 Base-Backbone interact. energy: -2.046 local terms energy: -258.560457 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -76.478 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -784.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.872542 (E_RNA) where: Base-Base interactions energy: -524.957 where: short stacking energy: -243.138 Base-Backbone interact. energy: -1.714 local terms energy: -258.202179 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -39.832 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -725.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.394760 (E_RNA) where: Base-Base interactions energy: -487.015 where: short stacking energy: -217.898 Base-Backbone interact. energy: -1.587 local terms energy: -236.792811 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -60.664 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: 291 Temperature: 1.050000 Total energy: -720.318929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.318929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.318929 (E_RNA) where: Base-Base interactions energy: -485.910 where: short stacking energy: -228.157 Base-Backbone interact. energy: -0.405 local terms energy: -234.004487 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -73.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -620.062189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.062189 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -200.664 Base-Backbone interact. energy: -0.966 local terms energy: -208.276842 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -639.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.229747 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.798 local terms energy: -209.022745 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -29.289 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -461.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.002922 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -141.787 Base-Backbone interact. energy: -1.251 local terms energy: -169.338494 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -328.285444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.285444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.285444 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -101.883 Base-Backbone interact. energy: 0.753 local terms energy: -140.745278 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -312.051469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.051469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.051469 (E_RNA) where: Base-Base interactions energy: -147.960 where: short stacking energy: -94.214 Base-Backbone interact. energy: 2.319 local terms energy: -166.411087 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -206.093701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.093701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.093701 (E_RNA) where: Base-Base interactions energy: -72.663 where: short stacking energy: -54.777 Base-Backbone interact. energy: -0.194 local terms energy: -133.235831 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: 6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -791.865882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.865882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.865882 (E_RNA) where: Base-Base interactions energy: -533.542 where: short stacking energy: -260.088 Base-Backbone interact. energy: 1.904 local terms energy: -260.228544 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -72.665 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -781.241850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.241850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.241850 (E_RNA) where: Base-Base interactions energy: -526.919 where: short stacking energy: -250.005 Base-Backbone interact. energy: -0.928 local terms energy: -253.394153 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -79.333 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: 292 Temperature: 1.000000 Total energy: -730.440688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.440688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.440688 (E_RNA) where: Base-Base interactions energy: -499.596 where: short stacking energy: -229.909 Base-Backbone interact. energy: -0.329 local terms energy: -230.515724 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -716.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.067182 (E_RNA) where: Base-Base interactions energy: -494.227 where: short stacking energy: -229.057 Base-Backbone interact. energy: 1.039 local terms energy: -222.879309 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -68.898 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -641.575035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.575035 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -200.633 Base-Backbone interact. energy: -0.488 local terms energy: -219.176293 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -59.052 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -638.569654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.569654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.569654 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -202.294 Base-Backbone interact. energy: -0.128 local terms energy: -217.446933 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -424.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.743663 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -114.273 Base-Backbone interact. energy: -1.292 local terms energy: -167.554636 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -22.946 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -323.678321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.678321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.678321 (E_RNA) where: Base-Base interactions energy: -166.317 where: short stacking energy: -104.319 Base-Backbone interact. energy: 0.847 local terms energy: -158.208126 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -293.339010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.339010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339010 (E_RNA) where: Base-Base interactions energy: -142.399 where: short stacking energy: -93.032 Base-Backbone interact. energy: -1.329 local terms energy: -149.610235 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -203.311429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.311429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.311429 (E_RNA) where: Base-Base interactions energy: -75.312 where: short stacking energy: -72.011 Base-Backbone interact. energy: -0.328 local terms energy: -127.671649 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -1.922 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -787.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.856472 (E_RNA) where: Base-Base interactions energy: -521.058 where: short stacking energy: -248.624 Base-Backbone interact. energy: -0.852 local terms energy: -265.945705 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -768.923301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.923301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.923301 (E_RNA) where: Base-Base interactions energy: -521.184 where: short stacking energy: -243.520 Base-Backbone interact. energy: -1.678 local terms energy: -246.061405 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -75.292 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: 293 Temperature: 1.000000 Total energy: -751.937165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.937165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.937165 (E_RNA) where: Base-Base interactions energy: -520.695 where: short stacking energy: -246.120 Base-Backbone interact. energy: -0.569 local terms energy: -230.673891 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -692.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.670386 (E_RNA) where: Base-Base interactions energy: -457.322 where: short stacking energy: -229.301 Base-Backbone interact. energy: -1.063 local terms energy: -234.285221 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -64.189 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -619.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.374315 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -183.417 Base-Backbone interact. energy: -0.665 local terms energy: -196.948334 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.483 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -613.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.883196 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.725 local terms energy: -210.351166 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -60.699 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -437.298350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298350 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -128.162 Base-Backbone interact. energy: -1.193 local terms energy: -170.375872 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -313.454642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.454642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.454642 (E_RNA) where: Base-Base interactions energy: -169.585 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.215 local terms energy: -143.653950 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -296.145006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.145006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.145006 (E_RNA) where: Base-Base interactions energy: -161.209 where: short stacking energy: -91.657 Base-Backbone interact. energy: 0.188 local terms energy: -135.123991 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -206.849431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.849431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.849431 (E_RNA) where: Base-Base interactions energy: -76.087 where: short stacking energy: -65.040 Base-Backbone interact. energy: 1.129 local terms energy: -131.890787 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -3.078 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -788.479823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.479823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.479823 (E_RNA) where: Base-Base interactions energy: -547.220 where: short stacking energy: -261.361 Base-Backbone interact. energy: -1.026 local terms energy: -240.234359 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -70.310 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -768.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.189174 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -249.617 Base-Backbone interact. energy: -1.607 local terms energy: -246.512110 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -71.992 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: 294 Temperature: 1.000000 Total energy: -734.883791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.883791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.883791 (E_RNA) where: Base-Base interactions energy: -494.793 where: short stacking energy: -227.901 Base-Backbone interact. energy: -0.595 local terms energy: -239.496154 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -62.703 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -698.341905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.341905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.341905 (E_RNA) where: Base-Base interactions energy: -485.223 where: short stacking energy: -210.191 Base-Backbone interact. energy: -2.519 local terms energy: -210.600192 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -657.538604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.538604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.538604 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -218.775 Base-Backbone interact. energy: -0.972 local terms energy: -223.745921 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -63.011 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -641.384979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.384979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.384979 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -201.793 Base-Backbone interact. energy: -1.737 local terms energy: -222.315458 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -63.349 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -433.548831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.548831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.548831 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -121.415 Base-Backbone interact. energy: 0.047 local terms energy: -176.911183 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -305.435509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.435509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.435509 (E_RNA) where: Base-Base interactions energy: -163.693 where: short stacking energy: -102.412 Base-Backbone interact. energy: 1.986 local terms energy: -143.728217 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -12.363 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -269.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363189 (E_RNA) where: Base-Base interactions energy: -129.080 where: short stacking energy: -79.272 Base-Backbone interact. energy: -1.030 local terms energy: -139.252725 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -212.580090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580090 (E_RNA) where: Base-Base interactions energy: -77.554 where: short stacking energy: -73.950 Base-Backbone interact. energy: -0.082 local terms energy: -134.944324 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: 4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -789.496502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.496502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.496502 (E_RNA) where: Base-Base interactions energy: -546.833 where: short stacking energy: -255.626 Base-Backbone interact. energy: 2.570 local terms energy: -245.233160 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -74.826 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -738.421106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.421106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.421106 (E_RNA) where: Base-Base interactions energy: -502.402 where: short stacking energy: -234.905 Base-Backbone interact. energy: -1.072 local terms energy: -234.947146 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -69.096 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: 295 Temperature: 1.000000 Total energy: -750.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.926942 (E_RNA) where: Base-Base interactions energy: -517.709 where: short stacking energy: -229.075 Base-Backbone interact. energy: -1.277 local terms energy: -231.940915 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -70.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -705.578711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.578711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.578711 (E_RNA) where: Base-Base interactions energy: -483.332 where: short stacking energy: -209.191 Base-Backbone interact. energy: 1.859 local terms energy: -224.105722 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -58.547 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -623.162769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.162769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.162769 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.934 local terms energy: -216.269983 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -626.830078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.830078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.830078 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -201.305 Base-Backbone interact. energy: -0.890 local terms energy: -211.162851 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -397.404899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.404899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.404899 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.713 local terms energy: -174.714650 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.108 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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -233.586895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.586895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.586895 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -64.218 Base-Backbone interact. energy: 1.075 local terms energy: -136.749450 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 1.674 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -290.220428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.220428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.220428 (E_RNA) where: Base-Base interactions energy: -155.105 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.035 local terms energy: -135.080114 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -12.557 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -210.347612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.347612 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.819 local terms energy: -143.422760 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -787.286789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.286789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.286789 (E_RNA) where: Base-Base interactions energy: -531.595 where: short stacking energy: -247.934 Base-Backbone interact. energy: -0.498 local terms energy: -255.193858 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -752.951447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.951447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.951447 (E_RNA) where: Base-Base interactions energy: -515.158 where: short stacking energy: -238.205 Base-Backbone interact. energy: -0.995 local terms energy: -236.797855 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -760.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.913942 (E_RNA) where: Base-Base interactions energy: -519.092 where: short stacking energy: -248.287 Base-Backbone interact. energy: -1.863 local terms energy: -239.959181 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -73.674 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -682.133515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.133515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.133515 (E_RNA) where: Base-Base interactions energy: -452.774 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.471 local terms energy: -228.887871 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -67.313 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -622.574265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.574265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.574265 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -185.200 Base-Backbone interact. energy: 1.344 local terms energy: -223.181851 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.081212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081212 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -189.344 Base-Backbone interact. energy: -0.215 local terms energy: -193.702677 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -409.530304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.530304 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -113.752 Base-Backbone interact. energy: 0.123 local terms energy: -163.593985 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -241.645792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.645792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.645792 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.791 local terms energy: -113.901010 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.932 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -271.004378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.004378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.004378 (E_RNA) where: Base-Base interactions energy: -141.655 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.683 local terms energy: -128.667287 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -2.961 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -198.494146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.494146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.494146 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -54.722 Base-Backbone interact. energy: -2.972 local terms energy: -135.899147 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: 7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -808.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.478390 (E_RNA) where: Base-Base interactions energy: -553.278 where: short stacking energy: -259.390 Base-Backbone interact. energy: -1.191 local terms energy: -254.009121 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -765.444773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.444773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.444773 (E_RNA) where: Base-Base interactions energy: -509.452 where: short stacking energy: -224.945 Base-Backbone interact. energy: -1.161 local terms energy: -254.831774 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -746.041790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.041790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.041790 (E_RNA) where: Base-Base interactions energy: -506.714 where: short stacking energy: -243.954 Base-Backbone interact. energy: -1.226 local terms energy: -238.102049 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -686.798225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.798225 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -221.205 Base-Backbone interact. energy: -1.955 local terms energy: -234.136141 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -63.174 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -646.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.272499 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -219.060 Base-Backbone interact. energy: -0.572 local terms energy: -218.733824 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -67.522 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -603.065944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065944 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -182.539 Base-Backbone interact. energy: -1.766 local terms energy: -218.334892 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -46.622 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -438.074060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.074060 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.309 local terms energy: -175.040297 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -278.174445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.174445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.174445 (E_RNA) where: Base-Base interactions energy: -137.337 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.659 local terms energy: -140.178588 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -272.650178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.650178 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.544 local terms energy: -125.915735 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -189.596890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.596890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.596890 (E_RNA) where: Base-Base interactions energy: -59.980 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.727 local terms energy: -128.889883 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -807.424015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.424015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.424015 (E_RNA) where: Base-Base interactions energy: -560.327 where: short stacking energy: -260.976 Base-Backbone interact. energy: -0.891 local terms energy: -246.205654 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -745.971610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.971610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.971610 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -229.801 Base-Backbone interact. energy: -1.453 local terms energy: -244.405021 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -38.265 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: 298 Temperature: 1.000000 Total energy: -757.513673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.513673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.513673 (E_RNA) where: Base-Base interactions energy: -524.777 where: short stacking energy: -245.068 Base-Backbone interact. energy: -0.346 local terms energy: -232.390394 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -34.495 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -667.781390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.781390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.781390 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -203.948 Base-Backbone interact. energy: -0.422 local terms energy: -221.956888 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -642.528628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.528628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.528628 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -206.037 Base-Backbone interact. energy: -0.120 local terms energy: -221.514510 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -58.822 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -613.046520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.046520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046520 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -195.206 Base-Backbone interact. energy: -1.131 local terms energy: -204.288173 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -521.313904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313904 (E_RNA) where: Base-Base interactions energy: -333.026 where: short stacking energy: -158.866 Base-Backbone interact. energy: -1.394 local terms energy: -186.894424 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -44.279 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -287.441215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.441215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.441215 (E_RNA) where: Base-Base interactions energy: -113.352 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.395 local terms energy: -173.694122 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -297.244234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.244234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.244234 (E_RNA) where: Base-Base interactions energy: -166.751 where: short stacking energy: -89.408 Base-Backbone interact. energy: -1.157 local terms energy: -129.336299 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -194.374600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.374600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.374600 (E_RNA) where: Base-Base interactions energy: -73.176 where: short stacking energy: -61.610 Base-Backbone interact. energy: -1.382 local terms energy: -119.816716 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -795.931383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.931383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.931383 (E_RNA) where: Base-Base interactions energy: -548.439 where: short stacking energy: -246.803 Base-Backbone interact. energy: -1.725 local terms energy: -245.767611 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -769.292582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.292582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.292582 (E_RNA) where: Base-Base interactions energy: -520.762 where: short stacking energy: -240.770 Base-Backbone interact. energy: -1.064 local terms energy: -247.466999 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -750.254877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.254877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.254877 (E_RNA) where: Base-Base interactions energy: -504.619 where: short stacking energy: -236.741 Base-Backbone interact. energy: -1.505 local terms energy: -244.130225 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -669.056248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.056248 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -208.952 Base-Backbone interact. energy: -1.427 local terms energy: -212.728275 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -54.680 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -638.307118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.307118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.307118 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -193.573 Base-Backbone interact. energy: -1.758 local terms energy: -217.219564 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -30.850 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -651.973014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.973014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.973014 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -213.598 Base-Backbone interact. energy: -1.164 local terms energy: -223.191932 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -469.112750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112750 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.932 local terms energy: -182.646233 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -32.583 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -313.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.027023 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -106.048 Base-Backbone interact. energy: 4.501 local terms energy: -156.182398 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -262.283089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283089 (E_RNA) where: Base-Base interactions energy: -131.388 where: short stacking energy: -79.003 Base-Backbone interact. energy: 1.184 local terms energy: -132.079215 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -17.342 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -218.129846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.129846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.129846 (E_RNA) where: Base-Base interactions energy: -84.934 where: short stacking energy: -73.096 Base-Backbone interact. energy: 0.268 local terms energy: -133.464244 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: 6.252 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -816.562387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.562387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.562387 (E_RNA) where: Base-Base interactions energy: -550.924 where: short stacking energy: -255.465 Base-Backbone interact. energy: -0.405 local terms energy: -265.233467 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -80.966 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -757.521535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.521535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.521535 (E_RNA) where: Base-Base interactions energy: -505.715 where: short stacking energy: -238.813 Base-Backbone interact. energy: -0.375 local terms energy: -251.431204 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -739.047855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.047855 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -216.547 Base-Backbone interact. energy: -1.261 local terms energy: -245.178124 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -658.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.387460 (E_RNA) where: Base-Base interactions energy: -447.976 where: short stacking energy: -220.255 Base-Backbone interact. energy: 2.657 local terms energy: -213.068865 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -25.311 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -629.897957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.897957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.897957 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -202.976 Base-Backbone interact. energy: 0.545 local terms energy: -219.278174 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -61.784 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -618.344630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.344630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344630 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.688 local terms energy: -213.683841 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -34.649 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -411.463398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.463398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.463398 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -146.934 Base-Backbone interact. energy: -1.468 local terms energy: -160.939360 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -328.337525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337525 (E_RNA) where: Base-Base interactions energy: -184.730 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.356 local terms energy: -143.251374 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -272.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.568970 (E_RNA) where: Base-Base interactions energy: -137.152 where: short stacking energy: -77.564 Base-Backbone interact. energy: -1.422 local terms energy: -133.994265 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -226.857945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.857945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.857945 (E_RNA) where: Base-Base interactions energy: -114.088 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.812 local terms energy: -111.958394 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -809.834693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.834693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.834693 (E_RNA) where: Base-Base interactions energy: -545.356 where: short stacking energy: -259.564 Base-Backbone interact. energy: -0.619 local terms energy: -263.859061 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -772.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.775235 (E_RNA) where: Base-Base interactions energy: -521.754 where: short stacking energy: -254.214 Base-Backbone interact. energy: -0.271 local terms energy: -250.750902 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -748.517283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.517283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.517283 (E_RNA) where: Base-Base interactions energy: -499.853 where: short stacking energy: -246.973 Base-Backbone interact. energy: -0.179 local terms energy: -248.485287 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -66.940 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -645.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.722825 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -210.207 Base-Backbone interact. energy: -0.206 local terms energy: -231.588138 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -662.405559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.405559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.405559 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -200.054 Base-Backbone interact. energy: -0.524 local terms energy: -212.298959 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -580.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.975293 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.230 local terms energy: -202.568646 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -433.064986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.064986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.064986 (E_RNA) where: Base-Base interactions energy: -266.435 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.376 local terms energy: -166.253179 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -304.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265386 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -86.740 Base-Backbone interact. energy: 0.630 local terms energy: -161.332546 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -285.506317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.506317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.506317 (E_RNA) where: Base-Base interactions energy: -132.882 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.711 local terms energy: -151.913317 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: 0.177 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -196.658285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.658285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.658285 (E_RNA) where: Base-Base interactions energy: -82.309 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.492 local terms energy: -113.856473 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: 13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -798.019780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.019780 (E_RNA) where: Base-Base interactions energy: -552.458 where: short stacking energy: -251.652 Base-Backbone interact. energy: -0.170 local terms energy: -245.391236 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -78.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -793.856832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.856832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.856832 (E_RNA) where: Base-Base interactions energy: -529.909 where: short stacking energy: -248.599 Base-Backbone interact. energy: -2.259 local terms energy: -261.688812 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -741.659095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.659095 (E_RNA) where: Base-Base interactions energy: -507.869 where: short stacking energy: -229.097 Base-Backbone interact. energy: -0.277 local terms energy: -233.513410 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -64.595 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -671.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.034339 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -230.626 Base-Backbone interact. energy: -2.751 local terms energy: -229.085748 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -65.337 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -635.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.629992 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -191.342 Base-Backbone interact. energy: -0.360 local terms energy: -207.720048 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -571.415489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415489 (E_RNA) where: Base-Base interactions energy: -372.485 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.012 local terms energy: -198.918480 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -54.039 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -454.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.634245 (E_RNA) where: Base-Base interactions energy: -279.400 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.693 local terms energy: -174.540728 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -279.865741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.865741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.865741 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -86.823 Base-Backbone interact. energy: -0.463 local terms energy: -148.213662 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -277.394543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.394543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.394543 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -87.775 Base-Backbone interact. energy: -1.480 local terms energy: -139.817248 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -214.582477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.582477 (E_RNA) where: Base-Base interactions energy: -108.399 where: short stacking energy: -67.078 Base-Backbone interact. energy: -1.472 local terms energy: -104.710767 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -9.615 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -790.398263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.398263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.398263 (E_RNA) where: Base-Base interactions energy: -534.799 where: short stacking energy: -255.873 Base-Backbone interact. energy: -0.956 local terms energy: -254.643169 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -74.042 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -752.926184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.926184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.926184 (E_RNA) where: Base-Base interactions energy: -504.351 where: short stacking energy: -228.545 Base-Backbone interact. energy: -0.152 local terms energy: -248.423321 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -70.318 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: 303 Temperature: 1.000000 Total energy: -728.271610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271610 (E_RNA) where: Base-Base interactions energy: -490.591 where: short stacking energy: -225.613 Base-Backbone interact. energy: 0.828 local terms energy: -238.508781 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -667.618770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.618770 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -201.301 Base-Backbone interact. energy: -1.152 local terms energy: -210.278626 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -34.007 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -634.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.340728 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -197.890 Base-Backbone interact. energy: -0.274 local terms energy: -217.944883 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -588.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953910 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -182.017 Base-Backbone interact. energy: -1.719 local terms energy: -197.819922 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -426.524104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.524104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.524104 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.341 local terms energy: -151.457265 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -27.264 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -308.752681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.752681 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -93.151 Base-Backbone interact. energy: 8.168 local terms energy: -163.512916 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -281.569061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.569061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.569061 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -65.840 Base-Backbone interact. energy: -1.187 local terms energy: -136.281382 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: 4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -278.192567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.192567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.192567 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -78.196 Base-Backbone interact. energy: -1.139 local terms energy: -140.855358 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -804.228771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.228771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.228771 (E_RNA) where: Base-Base interactions energy: -550.235 where: short stacking energy: -246.713 Base-Backbone interact. energy: -2.715 local terms energy: -251.278411 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -754.923750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.923750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.923750 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -232.448 Base-Backbone interact. energy: -0.864 local terms energy: -233.682485 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -699.412869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.412869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.412869 (E_RNA) where: Base-Base interactions energy: -469.471 where: short stacking energy: -227.545 Base-Backbone interact. energy: 1.061 local terms energy: -231.003369 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -715.227923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.227923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.227923 (E_RNA) where: Base-Base interactions energy: -492.672 where: short stacking energy: -225.478 Base-Backbone interact. energy: 0.188 local terms energy: -222.744075 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -642.305528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305528 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -183.449 Base-Backbone interact. energy: -0.434 local terms energy: -226.792050 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -623.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.337064 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -190.029 Base-Backbone interact. energy: -0.208 local terms energy: -201.392742 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -410.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.764034 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.629 local terms energy: -161.578571 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -278.779267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779267 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.578 local terms energy: -145.621705 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -6.664 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -278.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.200055 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.161 local terms energy: -132.172827 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -292.783131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.783131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.783131 (E_RNA) where: Base-Base interactions energy: -171.866 where: short stacking energy: -92.539 Base-Backbone interact. energy: 0.239 local terms energy: -121.156303 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -799.312979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.312979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.312979 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -249.998 Base-Backbone interact. energy: -1.384 local terms energy: -251.553068 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -767.383049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.383049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.383049 (E_RNA) where: Base-Base interactions energy: -527.358 where: short stacking energy: -246.205 Base-Backbone interact. energy: -0.983 local terms energy: -239.042655 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -677.040818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.040818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.040818 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -209.128 Base-Backbone interact. energy: 0.778 local terms energy: -232.543098 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -717.899781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.899781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.899781 (E_RNA) where: Base-Base interactions energy: -492.007 where: short stacking energy: -229.857 Base-Backbone interact. energy: 2.845 local terms energy: -228.738286 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -646.050772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.050772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.050772 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -201.710 Base-Backbone interact. energy: 0.382 local terms energy: -221.047482 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -627.568752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.568752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.568752 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -195.652 Base-Backbone interact. energy: -0.606 local terms energy: -209.472405 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -416.873272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.873272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.873272 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -136.019 Base-Backbone interact. energy: -1.258 local terms energy: -172.057150 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -29.133 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: 305 Temperature: 1.250000 Total energy: -296.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.244680 (E_RNA) where: Base-Base interactions energy: -132.489 where: short stacking energy: -94.542 Base-Backbone interact. energy: 1.021 local terms energy: -164.776762 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -18.455 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -278.748757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.748757 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -86.800 Base-Backbone interact. energy: 1.237 local terms energy: -137.463157 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -11.552 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -214.738116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.738116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.738116 (E_RNA) where: Base-Base interactions energy: -94.790 where: short stacking energy: -65.233 Base-Backbone interact. energy: -2.219 local terms energy: -117.729608 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -3.359 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -795.240398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.240398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240398 (E_RNA) where: Base-Base interactions energy: -528.008 where: short stacking energy: -249.072 Base-Backbone interact. energy: -0.180 local terms energy: -267.053095 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -75.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -758.547369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.547369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.547369 (E_RNA) where: Base-Base interactions energy: -521.393 where: short stacking energy: -239.884 Base-Backbone interact. energy: -1.306 local terms energy: -235.848722 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -742.973077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.973077 (E_RNA) where: Base-Base interactions energy: -501.590 where: short stacking energy: -214.638 Base-Backbone interact. energy: -0.543 local terms energy: -240.840118 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -675.338204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.338204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.338204 (E_RNA) where: Base-Base interactions energy: -455.343 where: short stacking energy: -194.418 Base-Backbone interact. energy: -0.750 local terms energy: -219.244928 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -640.834613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.834613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.834613 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -211.470 Base-Backbone interact. energy: -1.001 local terms energy: -217.582145 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -60.687 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -625.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.236714 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -183.392 Base-Backbone interact. energy: -1.034 local terms energy: -212.457874 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -414.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.753642 (E_RNA) where: Base-Base interactions energy: -227.144 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.358 local terms energy: -187.251442 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -284.297165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.297165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297165 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -91.337 Base-Backbone interact. energy: 1.092 local terms energy: -135.030290 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -261.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.892441 (E_RNA) where: Base-Base interactions energy: -117.236 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.893 local terms energy: -143.763442 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -22.221 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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -194.529819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529819 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.137 local terms energy: -139.156048 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: 0.420 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -787.313684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.313684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.313684 (E_RNA) where: Base-Base interactions energy: -537.094 where: short stacking energy: -251.903 Base-Backbone interact. energy: -0.943 local terms energy: -249.277099 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -752.873222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.873222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.873222 (E_RNA) where: Base-Base interactions energy: -515.912 where: short stacking energy: -229.722 Base-Backbone interact. energy: -0.476 local terms energy: -236.484585 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -68.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -738.401350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.401350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.401350 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -224.509 Base-Backbone interact. energy: -1.731 local terms energy: -237.630935 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -666.423488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.423488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.423488 (E_RNA) where: Base-Base interactions energy: -453.470 where: short stacking energy: -205.120 Base-Backbone interact. energy: -0.864 local terms energy: -212.089137 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -660.574961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.574961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.574961 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -213.254 Base-Backbone interact. energy: -0.350 local terms energy: -210.867976 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -631.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.161779 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.165 local terms energy: -203.320081 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -435.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.339962 (E_RNA) where: Base-Base interactions energy: -246.024 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.667 local terms energy: -188.648984 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -42.349 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -290.602825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.602825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.602825 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -102.468 Base-Backbone interact. energy: 0.977 local terms energy: -132.755971 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -217.003551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.003551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.003551 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -84.781 Base-Backbone interact. energy: 2.890 local terms energy: -125.880363 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -201.660594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.660594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.660594 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -74.210 Base-Backbone interact. energy: 0.205 local terms energy: -117.614584 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -791.833216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.833216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833216 (E_RNA) where: Base-Base interactions energy: -528.441 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.885 local terms energy: -262.507421 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -767.139152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.139152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.139152 (E_RNA) where: Base-Base interactions energy: -515.851 where: short stacking energy: -241.146 Base-Backbone interact. energy: -0.850 local terms energy: -250.438232 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -732.737386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.737386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.737386 (E_RNA) where: Base-Base interactions energy: -495.626 where: short stacking energy: -234.454 Base-Backbone interact. energy: -0.615 local terms energy: -236.496063 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -667.390226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.390226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.390226 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -215.247 Base-Backbone interact. energy: -0.905 local terms energy: -219.518267 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -656.271273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.271273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.271273 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -195.356 Base-Backbone interact. energy: -1.193 local terms energy: -218.537914 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -28.211 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -622.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.909185 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -188.240 Base-Backbone interact. energy: -0.430 local terms energy: -213.506635 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -417.445652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.445652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.445652 (E_RNA) where: Base-Base interactions energy: -240.190 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.608 local terms energy: -176.648332 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -34.889 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -287.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.922047 (E_RNA) where: Base-Base interactions energy: -144.926 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.203 local terms energy: -142.793936 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -3.887 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -225.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.286237 (E_RNA) where: Base-Base interactions energy: -84.206 where: short stacking energy: -77.168 Base-Backbone interact. energy: -1.165 local terms energy: -139.914969 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -205.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.681917 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -65.221 Base-Backbone interact. energy: 0.072 local terms energy: -131.433107 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -19.453 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -779.232459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.232459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.232459 (E_RNA) where: Base-Base interactions energy: -519.302 where: short stacking energy: -235.054 Base-Backbone interact. energy: -0.820 local terms energy: -259.110414 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -791.379732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.379732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.379732 (E_RNA) where: Base-Base interactions energy: -544.209 where: short stacking energy: -239.858 Base-Backbone interact. energy: 0.066 local terms energy: -247.236214 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -719.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.669662 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -244.301 Base-Backbone interact. energy: -0.807 local terms energy: -223.618456 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -71.283 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -691.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.279483 (E_RNA) where: Base-Base interactions energy: -464.502 where: short stacking energy: -212.986 Base-Backbone interact. energy: 0.081 local terms energy: -226.858190 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -668.259759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.259759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259759 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -205.220 Base-Backbone interact. energy: -1.650 local terms energy: -227.524573 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -53.600 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -600.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776478 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -170.916 Base-Backbone interact. energy: -1.301 local terms energy: -192.533065 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -427.855982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.855982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.855982 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.409 local terms energy: -177.452065 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -300.612035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.612035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.612035 (E_RNA) where: Base-Base interactions energy: -151.677 where: short stacking energy: -97.937 Base-Backbone interact. energy: 3.176 local terms energy: -152.111703 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -243.325916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.325916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.325916 (E_RNA) where: Base-Base interactions energy: -134.334 where: short stacking energy: -81.508 Base-Backbone interact. energy: 0.505 local terms energy: -109.496922 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -219.197909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.197909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.197909 (E_RNA) where: Base-Base interactions energy: -86.703 where: short stacking energy: -56.070 Base-Backbone interact. energy: 0.595 local terms energy: -133.090174 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -787.813061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.813061 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -240.039 Base-Backbone interact. energy: -0.956 local terms energy: -261.950049 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -767.588366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.588366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.588366 (E_RNA) where: Base-Base interactions energy: -526.219 where: short stacking energy: -240.180 Base-Backbone interact. energy: -0.562 local terms energy: -240.807662 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -701.777925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.777925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.777925 (E_RNA) where: Base-Base interactions energy: -475.236 where: short stacking energy: -220.537 Base-Backbone interact. energy: -0.654 local terms energy: -225.887836 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -692.485146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.485146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.485146 (E_RNA) where: Base-Base interactions energy: -482.653 where: short stacking energy: -220.005 Base-Backbone interact. energy: -2.313 local terms energy: -207.518792 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -655.623925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.623925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.623925 (E_RNA) where: Base-Base interactions energy: -458.801 where: short stacking energy: -207.261 Base-Backbone interact. energy: 0.099 local terms energy: -196.921814 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -624.734317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.734317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.734317 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -190.198 Base-Backbone interact. energy: 1.660 local terms energy: -224.754721 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -290.036672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.036672 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.232 local terms energy: -156.237241 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -414.080875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.080875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.080875 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -143.112 Base-Backbone interact. energy: -1.054 local terms energy: -154.834579 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -225.503919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.503919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503919 (E_RNA) where: Base-Base interactions energy: -110.053 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.664 local terms energy: -114.786975 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: 11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -227.680304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680304 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -59.991 Base-Backbone interact. energy: -1.555 local terms energy: -127.383025 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -4.808 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -787.277627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.277627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.277627 (E_RNA) where: Base-Base interactions energy: -535.449 where: short stacking energy: -252.057 Base-Backbone interact. energy: -1.549 local terms energy: -250.279784 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -71.913 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -746.089825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.089825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089825 (E_RNA) where: Base-Base interactions energy: -506.735 where: short stacking energy: -229.050 Base-Backbone interact. energy: -0.338 local terms energy: -239.017255 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -723.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.634067 (E_RNA) where: Base-Base interactions energy: -480.413 where: short stacking energy: -226.915 Base-Backbone interact. energy: -0.039 local terms energy: -243.181672 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -692.316080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.316080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.316080 (E_RNA) where: Base-Base interactions energy: -455.294 where: short stacking energy: -208.259 Base-Backbone interact. energy: -0.112 local terms energy: -236.909606 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -65.092 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -693.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.356189 (E_RNA) where: Base-Base interactions energy: -474.867 where: short stacking energy: -227.275 Base-Backbone interact. energy: -0.122 local terms energy: -218.367089 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -611.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197661 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -184.929 Base-Backbone interact. energy: 0.743 local terms energy: -214.145637 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -31.277 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -314.894533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.894533 (E_RNA) where: Base-Base interactions energy: -172.673 where: short stacking energy: -109.502 Base-Backbone interact. energy: 4.416 local terms energy: -146.637293 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -20.848 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -427.571069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571069 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -129.681 Base-Backbone interact. energy: 0.178 local terms energy: -183.217643 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -38.678 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -237.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.520861 (E_RNA) where: Base-Base interactions energy: -91.559 where: short stacking energy: -91.819 Base-Backbone interact. energy: 2.072 local terms energy: -148.034549 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -16.546 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -200.082068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.082068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.082068 (E_RNA) where: Base-Base interactions energy: -69.161 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.848 local terms energy: -130.073130 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -783.356874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.356874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.356874 (E_RNA) where: Base-Base interactions energy: -540.688 where: short stacking energy: -247.196 Base-Backbone interact. energy: -0.899 local terms energy: -241.768989 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -770.899683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.899683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.899683 (E_RNA) where: Base-Base interactions energy: -523.232 where: short stacking energy: -250.170 Base-Backbone interact. energy: -1.296 local terms energy: -246.371919 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -718.486491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.486491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.486491 (E_RNA) where: Base-Base interactions energy: -489.370 where: short stacking energy: -213.560 Base-Backbone interact. energy: -0.871 local terms energy: -228.246304 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -719.461597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.461597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.461597 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -210.284 Base-Backbone interact. energy: -0.806 local terms energy: -245.124015 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -678.221801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.221801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.221801 (E_RNA) where: Base-Base interactions energy: -455.092 where: short stacking energy: -195.810 Base-Backbone interact. energy: 0.944 local terms energy: -224.074265 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -628.571913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571913 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -208.636 Base-Backbone interact. energy: -0.182 local terms energy: -213.539690 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -432.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.408337 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -124.710 Base-Backbone interact. energy: 0.102 local terms energy: -172.564526 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -25.332 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -313.268991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.268991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.268991 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -102.165 Base-Backbone interact. energy: -2.719 local terms energy: -150.448472 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -11.014 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -219.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.722633 (E_RNA) where: Base-Base interactions energy: -75.929 where: short stacking energy: -72.498 Base-Backbone interact. energy: -1.304 local terms energy: -142.490083 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -1.513 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -219.906425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.906425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.906425 (E_RNA) where: Base-Base interactions energy: -85.332 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.440 local terms energy: -134.134550 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -773.223730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.223730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.223730 (E_RNA) where: Base-Base interactions energy: -533.532 where: short stacking energy: -249.187 Base-Backbone interact. energy: -1.496 local terms energy: -238.196035 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -69.003 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -779.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.108197 (E_RNA) where: Base-Base interactions energy: -533.460 where: short stacking energy: -252.994 Base-Backbone interact. energy: -0.026 local terms energy: -245.622173 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -78.712 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -718.344099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.344099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.344099 (E_RNA) where: Base-Base interactions energy: -475.762 where: short stacking energy: -231.515 Base-Backbone interact. energy: -1.251 local terms energy: -241.331985 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -34.523 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -698.168887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.168887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.168887 (E_RNA) where: Base-Base interactions energy: -484.638 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.618 local terms energy: -212.913658 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -680.889467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.889467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889467 (E_RNA) where: Base-Base interactions energy: -454.610 where: short stacking energy: -219.550 Base-Backbone interact. energy: -0.377 local terms energy: -225.902875 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -628.573797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.573797 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -182.904 Base-Backbone interact. energy: 2.705 local terms energy: -215.545340 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -32.577 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -455.888353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888353 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -149.086 Base-Backbone interact. energy: 0.022 local terms energy: -177.259119 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -277.536207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.536207 (E_RNA) where: Base-Base interactions energy: -124.693 where: short stacking energy: -70.884 Base-Backbone interact. energy: -1.085 local terms energy: -151.758647 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -222.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849516 (E_RNA) where: Base-Base interactions energy: -91.397 where: short stacking energy: -82.504 Base-Backbone interact. energy: 0.040 local terms energy: -131.492801 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -229.751654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.751654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.751654 (E_RNA) where: Base-Base interactions energy: -98.834 where: short stacking energy: -81.222 Base-Backbone interact. energy: -2.707 local terms energy: -128.210796 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -804.035639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.035639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.035639 (E_RNA) where: Base-Base interactions energy: -545.408 where: short stacking energy: -267.975 Base-Backbone interact. energy: -0.874 local terms energy: -257.754215 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -74.776 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: 314 Temperature: 0.950000 Total energy: -756.666924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.666924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.666924 (E_RNA) where: Base-Base interactions energy: -504.641 where: short stacking energy: -244.434 Base-Backbone interact. energy: 0.304 local terms energy: -252.330005 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -71.333 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: 314 Temperature: 1.000000 Total energy: -722.037082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.037082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.037082 (E_RNA) where: Base-Base interactions energy: -474.870 where: short stacking energy: -216.500 Base-Backbone interact. energy: -2.052 local terms energy: -245.114871 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -68.983 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -706.741029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.741029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.741029 (E_RNA) where: Base-Base interactions energy: -471.138 where: short stacking energy: -205.450 Base-Backbone interact. energy: 1.293 local terms energy: -236.896381 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -686.864384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.864384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.864384 (E_RNA) where: Base-Base interactions energy: -462.900 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.015 local terms energy: -223.949621 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -595.588263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588263 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -194.705 Base-Backbone interact. energy: -1.002 local terms energy: -205.575786 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -448.874808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.874808 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -143.856 Base-Backbone interact. energy: -1.094 local terms energy: -176.606452 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.912 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -276.924189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924189 (E_RNA) where: Base-Base interactions energy: -130.375 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.145 local terms energy: -146.404464 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -239.675121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.675121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.675121 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.659 local terms energy: -132.467000 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.732 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -214.201746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.201746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201746 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.595 local terms energy: -130.996084 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: 6.703 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -804.189507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.189507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.189507 (E_RNA) where: Base-Base interactions energy: -546.058 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.957 local terms energy: -257.174267 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -73.781 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: 315 Temperature: 0.950000 Total energy: -744.206649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.206649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.206649 (E_RNA) where: Base-Base interactions energy: -499.267 where: short stacking energy: -240.290 Base-Backbone interact. energy: -1.376 local terms energy: -243.564064 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -757.221434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.221434 (E_RNA) where: Base-Base interactions energy: -520.173 where: short stacking energy: -243.575 Base-Backbone interact. energy: -0.086 local terms energy: -236.962862 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -704.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.259698 (E_RNA) where: Base-Base interactions energy: -474.474 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.746 local terms energy: -229.039719 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -673.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.036964 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -220.738 Base-Backbone interact. energy: -1.176 local terms energy: -212.768746 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -599.187571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187571 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -199.674 Base-Backbone interact. energy: 1.161 local terms energy: -196.060508 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -54.830 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -449.329546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329546 (E_RNA) where: Base-Base interactions energy: -290.166 where: short stacking energy: -158.486 Base-Backbone interact. energy: 2.110 local terms energy: -161.273710 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.567 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -287.451811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.451811 (E_RNA) where: Base-Base interactions energy: -150.319 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.782 local terms energy: -136.350130 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -6.315 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -225.682515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.682515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.682515 (E_RNA) where: Base-Base interactions energy: -66.081 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.557 local terms energy: -159.044095 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -201.336185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.336185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.336185 (E_RNA) where: Base-Base interactions energy: -77.538 where: short stacking energy: -52.664 Base-Backbone interact. energy: 0.231 local terms energy: -124.029148 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -788.156989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.156989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.156989 (E_RNA) where: Base-Base interactions energy: -540.394 where: short stacking energy: -253.505 Base-Backbone interact. energy: -0.640 local terms energy: -247.123326 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -72.391 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -725.117404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.117404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.117404 (E_RNA) where: Base-Base interactions energy: -496.974 where: short stacking energy: -232.876 Base-Backbone interact. energy: 0.739 local terms energy: -228.882815 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -738.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.633063 (E_RNA) where: Base-Base interactions energy: -499.008 where: short stacking energy: -219.494 Base-Backbone interact. energy: -0.616 local terms energy: -239.009441 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -64.324 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -721.299734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.299734 (E_RNA) where: Base-Base interactions energy: -480.454 where: short stacking energy: -230.184 Base-Backbone interact. energy: -1.062 local terms energy: -239.783495 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -67.629 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -684.957436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.957436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.957436 (E_RNA) where: Base-Base interactions energy: -462.758 where: short stacking energy: -221.459 Base-Backbone interact. energy: -3.042 local terms energy: -219.156938 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -611.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694891 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -191.988 Base-Backbone interact. energy: -2.467 local terms energy: -199.628405 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -463.929857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.929857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.929857 (E_RNA) where: Base-Base interactions energy: -268.719 where: short stacking energy: -158.061 Base-Backbone interact. energy: 1.393 local terms energy: -196.603533 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -22.978 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -304.101594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101594 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.487 local terms energy: -157.338576 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -208.374956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374956 (E_RNA) where: Base-Base interactions energy: -77.195 where: short stacking energy: -75.804 Base-Backbone interact. energy: -1.092 local terms energy: -130.088122 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -7.723 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -198.655291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.655291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.655291 (E_RNA) where: Base-Base interactions energy: -63.290 where: short stacking energy: -60.064 Base-Backbone interact. energy: -0.921 local terms energy: -134.444557 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -790.840513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.840513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.840513 (E_RNA) where: Base-Base interactions energy: -537.109 where: short stacking energy: -258.336 Base-Backbone interact. energy: -1.360 local terms energy: -252.370965 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -75.203 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -767.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.542865 (E_RNA) where: Base-Base interactions energy: -520.035 where: short stacking energy: -225.601 Base-Backbone interact. energy: 0.573 local terms energy: -248.080040 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -35.396 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -715.539808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.539808 (E_RNA) where: Base-Base interactions energy: -478.268 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.026 local terms energy: -237.245579 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -64.595 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -714.411074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.411074 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -226.201 Base-Backbone interact. energy: -1.211 local terms energy: -229.273358 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -62.087 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: 317 Temperature: 1.100000 Total energy: -662.973380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.973380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.973380 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -191.583 Base-Backbone interact. energy: -1.935 local terms energy: -212.203082 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -642.231487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.231487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.231487 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -200.435 Base-Backbone interact. energy: -0.887 local terms energy: -217.994100 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -421.065747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.065747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.065747 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.716 local terms energy: -171.021653 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -285.067031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.067031 (E_RNA) where: Base-Base interactions energy: -139.715 where: short stacking energy: -82.486 Base-Backbone interact. energy: 0.029 local terms energy: -145.381231 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -5.364 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -214.238539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.238539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.238539 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -70.073 Base-Backbone interact. energy: -0.690 local terms energy: -132.425326 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -237.613254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613254 (E_RNA) where: Base-Base interactions energy: -107.109 where: short stacking energy: -77.739 Base-Backbone interact. energy: -2.166 local terms energy: -128.339017 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -787.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.815824 (E_RNA) where: Base-Base interactions energy: -525.948 where: short stacking energy: -238.589 Base-Backbone interact. energy: -1.132 local terms energy: -260.736316 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -72.544 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -754.353408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353408 (E_RNA) where: Base-Base interactions energy: -513.381 where: short stacking energy: -216.639 Base-Backbone interact. energy: -1.859 local terms energy: -239.112904 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -61.338 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -702.535563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.535563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.535563 (E_RNA) where: Base-Base interactions energy: -472.544 where: short stacking energy: -222.062 Base-Backbone interact. energy: -0.249 local terms energy: -229.742617 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -732.233749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.233749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.233749 (E_RNA) where: Base-Base interactions energy: -500.699 where: short stacking energy: -244.135 Base-Backbone interact. energy: -0.761 local terms energy: -230.773382 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -27.957 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -644.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992449 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -211.413 Base-Backbone interact. energy: 1.648 local terms energy: -208.832311 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -628.563945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.563945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563945 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.388 local terms energy: -210.832052 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -60.142 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -442.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.471095 (E_RNA) where: Base-Base interactions energy: -263.236 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.961 local terms energy: -178.273583 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -291.218647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.218647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.218647 (E_RNA) where: Base-Base interactions energy: -128.294 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.548 local terms energy: -162.376779 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -252.912661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.912661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912661 (E_RNA) where: Base-Base interactions energy: -121.953 where: short stacking energy: -84.806 Base-Backbone interact. energy: 0.200 local terms energy: -131.159706 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -192.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.835250 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -55.764 Base-Backbone interact. energy: 0.716 local terms energy: -126.728792 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: 9.232 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -780.617631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.617631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.617631 (E_RNA) where: Base-Base interactions energy: -525.942 where: short stacking energy: -255.283 Base-Backbone interact. energy: -0.160 local terms energy: -254.515557 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -758.413717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.413717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.413717 (E_RNA) where: Base-Base interactions energy: -510.508 where: short stacking energy: -222.018 Base-Backbone interact. energy: -0.524 local terms energy: -247.382308 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -724.857300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.857300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.857300 (E_RNA) where: Base-Base interactions energy: -491.603 where: short stacking energy: -228.697 Base-Backbone interact. energy: -0.836 local terms energy: -232.418747 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -61.982 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -735.173073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.173073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.173073 (E_RNA) where: Base-Base interactions energy: -498.422 where: short stacking energy: -229.776 Base-Backbone interact. energy: -1.019 local terms energy: -235.731686 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -640.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.356957 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -217.130 Base-Backbone interact. energy: 2.496 local terms energy: -221.629379 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -28.066 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -637.968409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.968409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.968409 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -201.783 Base-Backbone interact. energy: -1.120 local terms energy: -208.927956 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -415.910995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.910995 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -129.004 Base-Backbone interact. energy: -1.344 local terms energy: -174.601379 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -293.025153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.025153 (E_RNA) where: Base-Base interactions energy: -160.403 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.823 local terms energy: -131.798979 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -270.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.593464 (E_RNA) where: Base-Base interactions energy: -123.165 where: short stacking energy: -77.899 Base-Backbone interact. energy: 1.098 local terms energy: -148.527309 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -203.343767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.343767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.343767 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.106 local terms energy: -131.587242 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -780.964733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.964733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.964733 (E_RNA) where: Base-Base interactions energy: -527.342 where: short stacking energy: -243.433 Base-Backbone interact. energy: -1.180 local terms energy: -252.443034 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -763.475122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.475122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.475122 (E_RNA) where: Base-Base interactions energy: -517.768 where: short stacking energy: -250.288 Base-Backbone interact. energy: -1.355 local terms energy: -244.352814 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -70.833 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -738.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.149014 (E_RNA) where: Base-Base interactions energy: -502.523 where: short stacking energy: -238.530 Base-Backbone interact. energy: 1.194 local terms energy: -236.819929 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -733.701345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.701345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.701345 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -220.989 Base-Backbone interact. energy: -0.366 local terms energy: -228.749862 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -35.552 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -630.969864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.969864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.969864 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -201.367 Base-Backbone interact. energy: -0.166 local terms energy: -210.361835 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -611.346893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346893 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -190.079 Base-Backbone interact. energy: -0.286 local terms energy: -200.140379 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -441.924851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.924851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.924851 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.401 local terms energy: -184.828776 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -290.727440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.727440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.727440 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -91.220 Base-Backbone interact. energy: 0.707 local terms energy: -149.311718 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -11.311 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -241.554797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554797 (E_RNA) where: Base-Base interactions energy: -116.314 where: short stacking energy: -77.408 Base-Backbone interact. energy: 1.622 local terms energy: -126.862275 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -4.757 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -254.370773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.370773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.370773 (E_RNA) where: Base-Base interactions energy: -115.285 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.150 local terms energy: -138.935709 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -10.044 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -785.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.029084 (E_RNA) where: Base-Base interactions energy: -519.610 where: short stacking energy: -243.317 Base-Backbone interact. energy: -0.737 local terms energy: -264.682545 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -763.407756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.407756 (E_RNA) where: Base-Base interactions energy: -507.536 where: short stacking energy: -248.283 Base-Backbone interact. energy: -1.012 local terms energy: -254.859952 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -73.508 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -726.886652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.886652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.886652 (E_RNA) where: Base-Base interactions energy: -502.399 where: short stacking energy: -213.792 Base-Backbone interact. energy: -0.539 local terms energy: -223.947678 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -742.834687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.834687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.834687 (E_RNA) where: Base-Base interactions energy: -500.394 where: short stacking energy: -216.216 Base-Backbone interact. energy: 0.082 local terms energy: -242.522041 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -61.249 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -605.202830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.202830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202830 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.901 local terms energy: -199.388252 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -613.948113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.948113 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -170.831 Base-Backbone interact. energy: -2.677 local terms energy: -226.840499 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -52.920 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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -443.842500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.842500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842500 (E_RNA) where: Base-Base interactions energy: -283.303 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.828 local terms energy: -159.711498 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -307.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.551208 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.620 local terms energy: -155.721517 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -284.583028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.583028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.583028 (E_RNA) where: Base-Base interactions energy: -134.509 where: short stacking energy: -98.348 Base-Backbone interact. energy: 0.249 local terms energy: -150.322913 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -264.760436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.760436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.760436 (E_RNA) where: Base-Base interactions energy: -125.190 where: short stacking energy: -63.193 Base-Backbone interact. energy: 0.918 local terms energy: -140.488689 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -800.068870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.068870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.068870 (E_RNA) where: Base-Base interactions energy: -546.362 where: short stacking energy: -253.997 Base-Backbone interact. energy: -1.483 local terms energy: -252.223813 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -783.087021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.087021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.087021 (E_RNA) where: Base-Base interactions energy: -530.852 where: short stacking energy: -241.117 Base-Backbone interact. energy: -0.785 local terms energy: -251.450217 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -737.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.994532 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -241.881 Base-Backbone interact. energy: -0.283 local terms energy: -238.633736 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -733.139257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.139257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.139257 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -226.073 Base-Backbone interact. energy: -0.560 local terms energy: -230.090032 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -651.647379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.647379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.647379 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -210.319 Base-Backbone interact. energy: -0.807 local terms energy: -207.893752 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -37.462 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -595.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946236 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -172.793 Base-Backbone interact. energy: -1.369 local terms energy: -216.077121 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -40.454 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -445.529082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.529082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.529082 (E_RNA) where: Base-Base interactions energy: -267.862 where: short stacking energy: -131.879 Base-Backbone interact. energy: 0.966 local terms energy: -178.633776 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -26.673 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -292.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240853 (E_RNA) where: Base-Base interactions energy: -147.382 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.396 local terms energy: -144.462509 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -12.607 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -299.347691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347691 (E_RNA) where: Base-Base interactions energy: -141.765 where: short stacking energy: -93.967 Base-Backbone interact. energy: -1.337 local terms energy: -156.245767 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -263.804904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.804904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.804904 (E_RNA) where: Base-Base interactions energy: -134.063 where: short stacking energy: -102.095 Base-Backbone interact. energy: 3.127 local terms energy: -132.868981 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -786.212953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.212953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.212953 (E_RNA) where: Base-Base interactions energy: -531.007 where: short stacking energy: -250.052 Base-Backbone interact. energy: -1.759 local terms energy: -253.446852 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -770.262459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.262459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.262459 (E_RNA) where: Base-Base interactions energy: -523.585 where: short stacking energy: -249.915 Base-Backbone interact. energy: -0.666 local terms energy: -246.010669 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -77.674 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -757.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.285660 (E_RNA) where: Base-Base interactions energy: -509.964 where: short stacking energy: -245.971 Base-Backbone interact. energy: -0.960 local terms energy: -246.361468 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -38.128 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -717.156974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.156974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.156974 (E_RNA) where: Base-Base interactions energy: -491.090 where: short stacking energy: -226.969 Base-Backbone interact. energy: -1.821 local terms energy: -224.245736 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -31.393 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -647.366382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.366382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.366382 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -207.936 Base-Backbone interact. energy: -0.548 local terms energy: -200.531059 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -649.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.533360 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -204.799 Base-Backbone interact. energy: 0.509 local terms energy: -231.789948 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -402.581514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.581514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.581514 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -118.724 Base-Backbone interact. energy: -1.013 local terms energy: -163.773963 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -334.835769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.835769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835769 (E_RNA) where: Base-Base interactions energy: -189.720 where: short stacking energy: -105.661 Base-Backbone interact. energy: 1.285 local terms energy: -146.400423 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -7.769 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -263.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.001815 (E_RNA) where: Base-Base interactions energy: -123.277 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.024 local terms energy: -139.700344 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -239.521815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.521815 (E_RNA) where: Base-Base interactions energy: -103.834 where: short stacking energy: -74.376 Base-Backbone interact. energy: 0.649 local terms energy: -136.337501 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -792.695995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.695995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695995 (E_RNA) where: Base-Base interactions energy: -532.489 where: short stacking energy: -239.722 Base-Backbone interact. energy: -0.861 local terms energy: -259.345868 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -784.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.716709 (E_RNA) where: Base-Base interactions energy: -534.294 where: short stacking energy: -251.542 Base-Backbone interact. energy: 0.809 local terms energy: -251.231635 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -759.108215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.108215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.108215 (E_RNA) where: Base-Base interactions energy: -525.820 where: short stacking energy: -234.936 Base-Backbone interact. energy: 0.908 local terms energy: -234.196566 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -689.922954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.922954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.922954 (E_RNA) where: Base-Base interactions energy: -471.377 where: short stacking energy: -211.446 Base-Backbone interact. energy: -0.929 local terms energy: -217.617103 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -62.057 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -636.203850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203850 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -207.923 Base-Backbone interact. energy: -0.699 local terms energy: -214.704244 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -55.916 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -625.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.061211 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -202.315 Base-Backbone interact. energy: -0.727 local terms energy: -210.130963 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -51.659 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -448.347983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.347983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.347983 (E_RNA) where: Base-Base interactions energy: -258.843 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.732 local terms energy: -188.772697 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -337.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435827 (E_RNA) where: Base-Base interactions energy: -179.248 where: short stacking energy: -115.775 Base-Backbone interact. energy: 2.379 local terms energy: -160.566756 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -253.215310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.215310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.215310 (E_RNA) where: Base-Base interactions energy: -127.175 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.722 local terms energy: -125.319030 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -204.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.740754 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -62.588 Base-Backbone interact. energy: -2.001 local terms energy: -133.635152 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: 4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -796.237581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.237581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.237581 (E_RNA) where: Base-Base interactions energy: -543.982 where: short stacking energy: -247.843 Base-Backbone interact. energy: -1.271 local terms energy: -250.984458 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -763.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.070590 (E_RNA) where: Base-Base interactions energy: -523.527 where: short stacking energy: -245.615 Base-Backbone interact. energy: -0.342 local terms energy: -239.201422 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -73.048 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: 325 Temperature: 1.000000 Total energy: -765.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.759412 (E_RNA) where: Base-Base interactions energy: -526.680 where: short stacking energy: -239.920 Base-Backbone interact. energy: -0.591 local terms energy: -238.488348 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -684.494578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.494578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.494578 (E_RNA) where: Base-Base interactions energy: -459.952 where: short stacking energy: -215.241 Base-Backbone interact. energy: 0.758 local terms energy: -225.300192 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -627.792582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.792582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.792582 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -213.672 Base-Backbone interact. energy: 0.582 local terms energy: -215.178883 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -598.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577888 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -186.145 Base-Backbone interact. energy: -0.095 local terms energy: -197.335271 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -44.920 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -406.401943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.401943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.401943 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -114.714 Base-Backbone interact. energy: -1.282 local terms energy: -164.901754 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -313.580511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.580511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.580511 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -106.733 Base-Backbone interact. energy: 2.263 local terms energy: -148.426945 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -233.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.412527 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -70.917 Base-Backbone interact. energy: 3.171 local terms energy: -148.124529 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -211.633846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633846 (E_RNA) where: Base-Base interactions energy: -88.674 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.573 local terms energy: -122.386726 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -781.256004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.256004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.256004 (E_RNA) where: Base-Base interactions energy: -539.466 where: short stacking energy: -250.938 Base-Backbone interact. energy: -1.641 local terms energy: -240.148559 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -766.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.443238 (E_RNA) where: Base-Base interactions energy: -523.198 where: short stacking energy: -250.570 Base-Backbone interact. energy: 0.378 local terms energy: -243.623073 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -752.758015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.758015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.758015 (E_RNA) where: Base-Base interactions energy: -503.564 where: short stacking energy: -237.438 Base-Backbone interact. energy: -0.696 local terms energy: -248.497982 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -688.865797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.865797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.865797 (E_RNA) where: Base-Base interactions energy: -471.797 where: short stacking energy: -212.315 Base-Backbone interact. energy: 0.906 local terms energy: -217.975286 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -632.904682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.904682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.904682 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -198.663 Base-Backbone interact. energy: -1.388 local terms energy: -211.173468 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -57.381 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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -619.200553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.200553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.200553 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -198.962 Base-Backbone interact. energy: -2.521 local terms energy: -208.336827 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -388.388904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388904 (E_RNA) where: Base-Base interactions energy: -215.582 where: short stacking energy: -119.406 Base-Backbone interact. energy: 1.980 local terms energy: -174.786899 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -306.941025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.941025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.941025 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.452 local terms energy: -148.553889 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -211.659826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659826 (E_RNA) where: Base-Base interactions energy: -69.587 where: short stacking energy: -58.768 Base-Backbone interact. energy: 1.041 local terms energy: -143.114024 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -194.822316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.822316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822316 (E_RNA) where: Base-Base interactions energy: -75.373 where: short stacking energy: -49.103 Base-Backbone interact. energy: -1.588 local terms energy: -117.860697 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: 14.917 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -787.020776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.020776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.020776 (E_RNA) where: Base-Base interactions energy: -531.715 where: short stacking energy: -243.339 Base-Backbone interact. energy: -0.168 local terms energy: -255.137658 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -767.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.748985 (E_RNA) where: Base-Base interactions energy: -516.631 where: short stacking energy: -244.676 Base-Backbone interact. energy: -1.167 local terms energy: -249.950748 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -724.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.960961 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -241.234 Base-Backbone interact. energy: -1.193 local terms energy: -235.573463 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -625.550035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.550035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.550035 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -194.040 Base-Backbone interact. energy: -0.866 local terms energy: -208.006406 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -665.251906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.251906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.251906 (E_RNA) where: Base-Base interactions energy: -449.820 where: short stacking energy: -197.799 Base-Backbone interact. energy: -1.637 local terms energy: -213.795051 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -619.407304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.407304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.407304 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -181.378 Base-Backbone interact. energy: -1.799 local terms energy: -194.410054 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -465.711839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711839 (E_RNA) where: Base-Base interactions energy: -284.107 where: short stacking energy: -143.600 Base-Backbone interact. energy: 3.696 local terms energy: -185.300957 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -310.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.999045 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -95.124 Base-Backbone interact. energy: -1.421 local terms energy: -143.058998 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -216.652243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.652243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.652243 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -83.411 Base-Backbone interact. energy: 0.630 local terms energy: -120.733428 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -222.545987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545987 (E_RNA) where: Base-Base interactions energy: -78.680 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.622 local terms energy: -143.244624 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -7.843 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -777.981646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.981646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.981646 (E_RNA) where: Base-Base interactions energy: -532.048 where: short stacking energy: -243.284 Base-Backbone interact. energy: -0.849 local terms energy: -245.084691 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -69.516 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -773.556774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.556774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.556774 (E_RNA) where: Base-Base interactions energy: -530.924 where: short stacking energy: -242.967 Base-Backbone interact. energy: -1.597 local terms energy: -241.036349 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -70.854 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -738.230176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.230176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.230176 (E_RNA) where: Base-Base interactions energy: -486.005 where: short stacking energy: -224.835 Base-Backbone interact. energy: -2.049 local terms energy: -250.175674 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -66.128 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -646.664416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.664416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.664416 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.271 local terms energy: -208.272046 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -51.945 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -673.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.799594 (E_RNA) where: Base-Base interactions energy: -460.011 where: short stacking energy: -205.934 Base-Backbone interact. energy: -0.791 local terms energy: -212.997534 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -61.641 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -613.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830944 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -188.581 Base-Backbone interact. energy: -0.663 local terms energy: -221.561604 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -478.196960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196960 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -148.248 Base-Backbone interact. energy: 2.799 local terms energy: -182.763312 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -321.783033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.783033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.783033 (E_RNA) where: Base-Base interactions energy: -181.274 where: short stacking energy: -106.053 Base-Backbone interact. energy: 0.042 local terms energy: -140.551477 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -245.820868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.820868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.820868 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.395 local terms energy: -135.333236 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -243.673440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673440 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.280 local terms energy: -149.070851 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -786.915377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.915377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.915377 (E_RNA) where: Base-Base interactions energy: -529.682 where: short stacking energy: -236.323 Base-Backbone interact. energy: -0.663 local terms energy: -256.569935 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -760.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.901197 (E_RNA) where: Base-Base interactions energy: -513.039 where: short stacking energy: -238.543 Base-Backbone interact. energy: -0.165 local terms energy: -247.697514 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -783.614969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.614969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.614969 (E_RNA) where: Base-Base interactions energy: -528.794 where: short stacking energy: -239.931 Base-Backbone interact. energy: -1.333 local terms energy: -253.488835 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -71.307 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -665.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.313638 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -219.709 Base-Backbone interact. energy: -0.723 local terms energy: -219.922329 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -668.655475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.655475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.655475 (E_RNA) where: Base-Base interactions energy: -455.149 where: short stacking energy: -207.978 Base-Backbone interact. energy: -0.039 local terms energy: -213.466933 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.904477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904477 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -173.906 Base-Backbone interact. energy: -1.281 local terms energy: -187.670094 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -462.833207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.833207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.833207 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.381 local terms energy: -196.522233 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -346.949847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.949847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.949847 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.519 local terms energy: -156.983340 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -203.015004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.015004 (E_RNA) where: Base-Base interactions energy: -77.047 where: short stacking energy: -72.419 Base-Backbone interact. energy: 0.888 local terms energy: -126.855860 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -201.488517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.488517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.488517 (E_RNA) where: Base-Base interactions energy: -95.603 where: short stacking energy: -64.689 Base-Backbone interact. energy: 0.085 local terms energy: -105.970562 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -785.886260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.886260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.886260 (E_RNA) where: Base-Base interactions energy: -531.191 where: short stacking energy: -254.681 Base-Backbone interact. energy: 1.263 local terms energy: -255.958270 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -71.907 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: 330 Temperature: 0.950000 Total energy: -776.585021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.585021 (E_RNA) where: Base-Base interactions energy: -525.161 where: short stacking energy: -237.939 Base-Backbone interact. energy: -1.915 local terms energy: -249.508950 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -756.461910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.461910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.461910 (E_RNA) where: Base-Base interactions energy: -516.236 where: short stacking energy: -242.207 Base-Backbone interact. energy: -1.301 local terms energy: -238.925008 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -650.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.245151 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.574 local terms energy: -207.326611 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.931 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -654.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.630828 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -205.751 Base-Backbone interact. energy: -0.747 local terms energy: -207.485142 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -577.264378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264378 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -164.783 Base-Backbone interact. energy: -1.135 local terms energy: -211.819659 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -474.969952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.969952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969952 (E_RNA) where: Base-Base interactions energy: -294.900 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.274 local terms energy: -179.796358 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -325.656341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.656341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.656341 (E_RNA) where: Base-Base interactions energy: -173.994 where: short stacking energy: -88.897 Base-Backbone interact. energy: -1.548 local terms energy: -150.114391 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -222.662950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.662950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.662950 (E_RNA) where: Base-Base interactions energy: -83.020 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.787 local terms energy: -138.856789 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -2.561 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: 330 Temperature: 1.350000 Total energy: -205.487826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487826 (E_RNA) where: Base-Base interactions energy: -96.430 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.221 local terms energy: -108.836501 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 1.296 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -800.508374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.508374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.508374 (E_RNA) where: Base-Base interactions energy: -534.578 where: short stacking energy: -254.092 Base-Backbone interact. energy: -2.730 local terms energy: -263.200836 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -80.512 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -782.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.392972 (E_RNA) where: Base-Base interactions energy: -533.833 where: short stacking energy: -248.901 Base-Backbone interact. energy: -1.022 local terms energy: -247.537239 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -736.851946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.851946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.851946 (E_RNA) where: Base-Base interactions energy: -495.824 where: short stacking energy: -230.399 Base-Backbone interact. energy: -0.536 local terms energy: -240.491508 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -62.939 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -696.949961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.949961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.949961 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -200.115 Base-Backbone interact. energy: -1.519 local terms energy: -228.687639 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -60.243 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -632.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.437989 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -191.928 Base-Backbone interact. energy: -2.070 local terms energy: -222.083070 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -56.174 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -586.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281678 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -180.116 Base-Backbone interact. energy: 1.677 local terms energy: -197.495596 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -46.632 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -470.792226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.792226 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.909 local terms energy: -174.371237 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -29.007 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -235.161014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161014 (E_RNA) where: Base-Base interactions energy: -92.563 where: short stacking energy: -84.779 Base-Backbone interact. energy: 1.126 local terms energy: -143.723903 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -321.974479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974479 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -107.174 Base-Backbone interact. energy: -1.408 local terms energy: -145.669535 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -9.495 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -232.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.592676 (E_RNA) where: Base-Base interactions energy: -99.506 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.730 local terms energy: -132.356990 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -2.072 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -794.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.959969 (E_RNA) where: Base-Base interactions energy: -537.263 where: short stacking energy: -246.819 Base-Backbone interact. energy: -2.370 local terms energy: -255.327446 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -752.743961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.743961 (E_RNA) where: Base-Base interactions energy: -519.741 where: short stacking energy: -251.593 Base-Backbone interact. energy: -0.579 local terms energy: -232.423918 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -755.085997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.085997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.085997 (E_RNA) where: Base-Base interactions energy: -520.575 where: short stacking energy: -231.618 Base-Backbone interact. energy: 0.219 local terms energy: -234.730668 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -703.692817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.692817 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.766 local terms energy: -225.176557 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -627.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.376260 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -185.821 Base-Backbone interact. energy: -0.733 local terms energy: -219.755092 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -610.852947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.852947 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.018 local terms energy: -207.570753 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -455.118697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.118697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.118697 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.841 local terms energy: -168.533460 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -277.128808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.128808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.128808 (E_RNA) where: Base-Base interactions energy: -115.400 where: short stacking energy: -109.864 Base-Backbone interact. energy: 0.863 local terms energy: -162.592333 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -18.112 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -292.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642682 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.589 local terms energy: -145.077213 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -205.580127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.580127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.580127 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.395 local terms energy: -133.207840 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -797.230322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.230322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.230322 (E_RNA) where: Base-Base interactions energy: -549.651 where: short stacking energy: -267.889 Base-Backbone interact. energy: 0.010 local terms energy: -247.589728 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -766.386778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.386778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.386778 (E_RNA) where: Base-Base interactions energy: -518.494 where: short stacking energy: -243.059 Base-Backbone interact. energy: -1.442 local terms energy: -246.450319 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -759.969852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.969852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.969852 (E_RNA) where: Base-Base interactions energy: -508.555 where: short stacking energy: -237.541 Base-Backbone interact. energy: 0.072 local terms energy: -251.487034 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -669.445084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.445084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445084 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -221.303 Base-Backbone interact. energy: -0.331 local terms energy: -219.039193 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -666.467330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.467330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.467330 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.371 local terms energy: -215.643164 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -625.156409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.156409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.156409 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.739 local terms energy: -197.898635 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -448.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.559074 (E_RNA) where: Base-Base interactions energy: -272.017 where: short stacking energy: -147.863 Base-Backbone interact. energy: 2.137 local terms energy: -178.678606 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -34.581 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -299.505376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.505376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.505376 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -102.472 Base-Backbone interact. energy: 1.964 local terms energy: -151.350988 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -257.851402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.851402 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.024 local terms energy: -135.956704 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -208.885547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.885547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885547 (E_RNA) where: Base-Base interactions energy: -69.835 where: short stacking energy: -57.847 Base-Backbone interact. energy: 0.732 local terms energy: -139.782583 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -6.388 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -795.221262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.221262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.221262 (E_RNA) where: Base-Base interactions energy: -531.310 where: short stacking energy: -248.110 Base-Backbone interact. energy: -0.545 local terms energy: -263.366154 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -782.168294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.168294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.168294 (E_RNA) where: Base-Base interactions energy: -543.190 where: short stacking energy: -254.477 Base-Backbone interact. energy: -0.709 local terms energy: -238.270015 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -744.307702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.307702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.307702 (E_RNA) where: Base-Base interactions energy: -504.056 where: short stacking energy: -227.172 Base-Backbone interact. energy: -1.869 local terms energy: -238.383125 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -68.370 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -659.245638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.245638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.245638 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -194.187 Base-Backbone interact. energy: -1.290 local terms energy: -233.893086 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -665.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.223395 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -214.352 Base-Backbone interact. energy: -1.858 local terms energy: -212.080477 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -596.488253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488253 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -184.905 Base-Backbone interact. energy: 1.222 local terms energy: -196.844426 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.560 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -443.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.803359 (E_RNA) where: Base-Base interactions energy: -255.393 where: short stacking energy: -126.992 Base-Backbone interact. energy: 0.091 local terms energy: -188.501547 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -318.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.266255 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -97.316 Base-Backbone interact. energy: -1.359 local terms energy: -148.291488 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -243.470979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.470979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.470979 (E_RNA) where: Base-Base interactions energy: -114.540 where: short stacking energy: -63.549 Base-Backbone interact. energy: -1.378 local terms energy: -127.553540 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -202.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.814811 (E_RNA) where: Base-Base interactions energy: -67.455 where: short stacking energy: -63.610 Base-Backbone interact. energy: -2.111 local terms energy: -133.248999 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: 2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -785.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.215042 (E_RNA) where: Base-Base interactions energy: -532.794 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.354 local terms energy: -252.066806 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -779.595454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.595454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.595454 (E_RNA) where: Base-Base interactions energy: -532.636 where: short stacking energy: -247.016 Base-Backbone interact. energy: -2.830 local terms energy: -244.129012 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -75.672 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -721.471096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.471096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.471096 (E_RNA) where: Base-Base interactions energy: -493.646 where: short stacking energy: -238.254 Base-Backbone interact. energy: -0.411 local terms energy: -227.414240 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -695.581900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.581900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.581900 (E_RNA) where: Base-Base interactions energy: -459.986 where: short stacking energy: -216.957 Base-Backbone interact. energy: -1.311 local terms energy: -234.284219 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -35.541 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -644.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.740785 (E_RNA) where: Base-Base interactions energy: -447.606 where: short stacking energy: -203.168 Base-Backbone interact. energy: -0.368 local terms energy: -196.766729 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -610.266604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266604 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -182.107 Base-Backbone interact. energy: -0.508 local terms energy: -207.726005 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -51.664 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -457.543191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543191 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -138.949 Base-Backbone interact. energy: -1.421 local terms energy: -187.624260 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -335.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.343244 (E_RNA) where: Base-Base interactions energy: -183.139 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.514 local terms energy: -151.690934 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -278.241482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.241482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.241482 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.302 local terms energy: -150.220529 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -208.662386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.662386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.662386 (E_RNA) where: Base-Base interactions energy: -76.261 where: short stacking energy: -62.727 Base-Backbone interact. energy: -1.905 local terms energy: -130.496539 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.616 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -787.017549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.017549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.017549 (E_RNA) where: Base-Base interactions energy: -531.885 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.391 local terms energy: -254.742232 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -75.677 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -780.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.997709 (E_RNA) where: Base-Base interactions energy: -522.044 where: short stacking energy: -246.543 Base-Backbone interact. energy: -3.478 local terms energy: -255.475906 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -76.656 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: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -730.123805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.123805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.123805 (E_RNA) where: Base-Base interactions energy: -483.673 where: short stacking energy: -229.282 Base-Backbone interact. energy: -0.227 local terms energy: -246.223832 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -71.239 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -689.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.732470 (E_RNA) where: Base-Base interactions energy: -459.485 where: short stacking energy: -226.990 Base-Backbone interact. energy: -0.659 local terms energy: -229.588118 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -68.322 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -627.682044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.682044 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -194.261 Base-Backbone interact. energy: -1.017 local terms energy: -196.799453 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -585.481771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481771 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.165 local terms energy: -198.025880 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -38.776 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -442.054132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.054132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.054132 (E_RNA) where: Base-Base interactions energy: -249.889 where: short stacking energy: -128.362 Base-Backbone interact. energy: -1.083 local terms energy: -191.082305 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -351.785281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.785281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.785281 (E_RNA) where: Base-Base interactions energy: -191.229 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.952 local terms energy: -159.604072 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -12.645 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -276.652653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.652653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.652653 (E_RNA) where: Base-Base interactions energy: -139.485 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.602 local terms energy: -136.566446 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -204.760765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.760765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.760765 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -71.837 Base-Backbone interact. energy: 4.747 local terms energy: -118.244413 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -777.949920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.949920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.949920 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -250.630 Base-Backbone interact. energy: -0.752 local terms energy: -242.639505 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -770.385812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.385812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.385812 (E_RNA) where: Base-Base interactions energy: -534.235 where: short stacking energy: -249.393 Base-Backbone interact. energy: -0.825 local terms energy: -235.325287 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -78.702 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: 337 Temperature: 1.000000 Total energy: -739.689006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.689006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.689006 (E_RNA) where: Base-Base interactions energy: -514.017 where: short stacking energy: -240.918 Base-Backbone interact. energy: 2.662 local terms energy: -228.333701 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -695.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.382236 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -227.174 Base-Backbone interact. energy: -0.675 local terms energy: -223.907436 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -619.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.713732 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -189.736 Base-Backbone interact. energy: -2.037 local terms energy: -206.068653 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -58.174 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -599.982087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982087 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.248 local terms energy: -213.109990 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -465.021780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.021780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021780 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.498 local terms energy: -183.951269 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -317.240298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.240298 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -96.380 Base-Backbone interact. energy: 2.578 local terms energy: -145.687838 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -5.747 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -262.788511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.788511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.788511 (E_RNA) where: Base-Base interactions energy: -131.275 where: short stacking energy: -86.376 Base-Backbone interact. energy: 3.067 local terms energy: -134.580895 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -200.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.400626 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -69.807 Base-Backbone interact. energy: 1.315 local terms energy: -116.715823 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -785.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.194234 (E_RNA) where: Base-Base interactions energy: -529.745 where: short stacking energy: -242.058 Base-Backbone interact. energy: -0.525 local terms energy: -254.924140 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -778.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.699087 (E_RNA) where: Base-Base interactions energy: -529.633 where: short stacking energy: -245.012 Base-Backbone interact. energy: -1.293 local terms energy: -247.773808 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -729.888842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.888842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.888842 (E_RNA) where: Base-Base interactions energy: -488.034 where: short stacking energy: -234.746 Base-Backbone interact. energy: -1.314 local terms energy: -240.540933 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -66.733 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -689.724449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.724449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.724449 (E_RNA) where: Base-Base interactions energy: -460.691 where: short stacking energy: -209.284 Base-Backbone interact. energy: -1.165 local terms energy: -227.868950 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -672.187183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.187183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.187183 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -213.366 Base-Backbone interact. energy: -2.544 local terms energy: -215.694576 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -590.502746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502746 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -199.177 Base-Backbone interact. energy: -2.524 local terms energy: -206.947596 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -61.347 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -491.270225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.270225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270225 (E_RNA) where: Base-Base interactions energy: -298.374 where: short stacking energy: -152.595 Base-Backbone interact. energy: 0.074 local terms energy: -192.969862 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -321.959386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.959386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.959386 (E_RNA) where: Base-Base interactions energy: -178.216 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.442 local terms energy: -143.301310 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -277.959978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.959978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959978 (E_RNA) where: Base-Base interactions energy: -126.812 where: short stacking energy: -74.191 Base-Backbone interact. energy: 1.379 local terms energy: -152.527029 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -25.321 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -204.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.248027 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -64.448 Base-Backbone interact. energy: 0.851 local terms energy: -135.694046 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -802.067343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.067343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.067343 (E_RNA) where: Base-Base interactions energy: -535.731 where: short stacking energy: -250.429 Base-Backbone interact. energy: -1.452 local terms energy: -264.883897 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -764.599614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.599614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.599614 (E_RNA) where: Base-Base interactions energy: -516.999 where: short stacking energy: -239.302 Base-Backbone interact. energy: -0.439 local terms energy: -247.161857 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -75.470 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -735.209678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.209678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.209678 (E_RNA) where: Base-Base interactions energy: -502.069 where: short stacking energy: -233.662 Base-Backbone interact. energy: -0.432 local terms energy: -232.708937 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -674.188820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.188820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.188820 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -211.767 Base-Backbone interact. energy: 0.748 local terms energy: -217.132353 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -646.327922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.327922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.327922 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.103 local terms energy: -203.879800 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -630.870232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.870232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870232 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -190.662 Base-Backbone interact. energy: -1.021 local terms energy: -221.013525 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -402.686777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.686777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.686777 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -136.506 Base-Backbone interact. energy: -1.208 local terms energy: -174.681035 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -21.521 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -298.037126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.037126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.037126 (E_RNA) where: Base-Base interactions energy: -165.572 where: short stacking energy: -88.924 Base-Backbone interact. energy: 3.161 local terms energy: -135.626999 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -303.602297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.602297 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -99.314 Base-Backbone interact. energy: 2.922 local terms energy: -138.646977 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -195.776087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.776087 (E_RNA) where: Base-Base interactions energy: -91.233 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.014 local terms energy: -104.528995 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 12.820 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -794.232513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.232513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.232513 (E_RNA) where: Base-Base interactions energy: -544.140 where: short stacking energy: -247.573 Base-Backbone interact. energy: -0.583 local terms energy: -249.509660 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -776.299799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.299799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.299799 (E_RNA) where: Base-Base interactions energy: -525.162 where: short stacking energy: -251.223 Base-Backbone interact. energy: -0.039 local terms energy: -251.098992 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -76.647 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -686.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.228587 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -220.201 Base-Backbone interact. energy: -0.886 local terms energy: -236.371158 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -700.849955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849955 (E_RNA) where: Base-Base interactions energy: -455.046 where: short stacking energy: -197.736 Base-Backbone interact. energy: -0.217 local terms energy: -245.586290 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -65.387 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -631.735253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.735253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.735253 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -201.083 Base-Backbone interact. energy: -0.197 local terms energy: -228.536071 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -638.190663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.190663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.190663 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.182 local terms energy: -207.684307 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -52.880 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -468.625787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625787 (E_RNA) where: Base-Base interactions energy: -291.188 where: short stacking energy: -134.930 Base-Backbone interact. energy: -1.152 local terms energy: -176.286119 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -296.299782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.299782 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.777 local terms energy: -138.044919 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -10.907 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -304.315714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.315714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.315714 (E_RNA) where: Base-Base interactions energy: -164.880 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.508 local terms energy: -138.927805 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -0.258 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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -210.896161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.896161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.896161 (E_RNA) where: Base-Base interactions energy: -88.403 where: short stacking energy: -67.977 Base-Backbone interact. energy: 0.808 local terms energy: -123.300748 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: 1.099 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -804.658151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.658151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.658151 (E_RNA) where: Base-Base interactions energy: -548.666 where: short stacking energy: -261.846 Base-Backbone interact. energy: -0.724 local terms energy: -255.268204 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -767.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.432532 (E_RNA) where: Base-Base interactions energy: -519.434 where: short stacking energy: -239.654 Base-Backbone interact. energy: -0.039 local terms energy: -247.959104 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -75.169 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -699.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.847486 (E_RNA) where: Base-Base interactions energy: -479.357 where: short stacking energy: -200.445 Base-Backbone interact. energy: -2.252 local terms energy: -218.238240 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -699.443539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.443539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.443539 (E_RNA) where: Base-Base interactions energy: -472.213 where: short stacking energy: -226.692 Base-Backbone interact. energy: -1.380 local terms energy: -225.850355 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -646.240248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.240248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.240248 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.177 local terms energy: -214.438230 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -36.023 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -648.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.131166 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -187.435 Base-Backbone interact. energy: -0.455 local terms energy: -207.423439 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -525.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620001 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.250 local terms energy: -187.588973 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -304.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.201931 (E_RNA) where: Base-Base interactions energy: -163.955 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.729 local terms energy: -139.518476 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -228.116894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116894 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -69.904 Base-Backbone interact. energy: -1.221 local terms energy: -132.911133 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: 2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -207.164234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.164234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.164234 (E_RNA) where: Base-Base interactions energy: -75.876 where: short stacking energy: -67.358 Base-Backbone interact. energy: 0.873 local terms energy: -132.160538 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 1.245 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -791.354359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.354359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.354359 (E_RNA) where: Base-Base interactions energy: -546.847 where: short stacking energy: -245.000 Base-Backbone interact. energy: 0.746 local terms energy: -245.252801 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -74.013 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -759.423640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.423640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.423640 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -245.967 Base-Backbone interact. energy: -0.245 local terms energy: -245.514532 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -706.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.650247 (E_RNA) where: Base-Base interactions energy: -466.561 where: short stacking energy: -219.766 Base-Backbone interact. energy: -0.973 local terms energy: -239.116173 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -59.010 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: 342 Temperature: 1.050000 Total energy: -711.941009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.941009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941009 (E_RNA) where: Base-Base interactions energy: -477.466 where: short stacking energy: -216.642 Base-Backbone interact. energy: -0.656 local terms energy: -233.819311 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -68.725 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -676.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.011492 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -214.262 Base-Backbone interact. energy: -0.489 local terms energy: -213.120916 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -630.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.317731 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -212.633 Base-Backbone interact. energy: -0.959 local terms energy: -222.439063 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -520.426322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426322 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -168.292 Base-Backbone interact. energy: -1.193 local terms energy: -186.350950 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -308.520078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.520078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520078 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -93.478 Base-Backbone interact. energy: -2.259 local terms energy: -156.494726 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -11.914 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: 342 Temperature: 1.300000 Total energy: -220.855721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855721 (E_RNA) where: Base-Base interactions energy: -83.974 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.683 local terms energy: -136.198889 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -203.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.040292 (E_RNA) where: Base-Base interactions energy: -92.119 where: short stacking energy: -57.880 Base-Backbone interact. energy: 1.102 local terms energy: -112.023542 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 13.063 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -810.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.473858 (E_RNA) where: Base-Base interactions energy: -547.865 where: short stacking energy: -253.953 Base-Backbone interact. energy: -1.576 local terms energy: -261.032981 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -76.267 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: 343 Temperature: 0.950000 Total energy: -774.896655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.896655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.896655 (E_RNA) where: Base-Base interactions energy: -519.795 where: short stacking energy: -244.483 Base-Backbone interact. energy: 0.188 local terms energy: -255.289201 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -75.136 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -691.328366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.328366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.328366 (E_RNA) where: Base-Base interactions energy: -481.912 where: short stacking energy: -219.961 Base-Backbone interact. energy: -1.472 local terms energy: -207.944034 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -724.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.943301 (E_RNA) where: Base-Base interactions energy: -486.962 where: short stacking energy: -240.434 Base-Backbone interact. energy: -0.972 local terms energy: -237.009087 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -664.139246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.139246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.139246 (E_RNA) where: Base-Base interactions energy: -461.787 where: short stacking energy: -221.125 Base-Backbone interact. energy: -0.808 local terms energy: -201.544180 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -619.928613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.928613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.928613 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.317 local terms energy: -213.819745 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -527.709623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709623 (E_RNA) where: Base-Base interactions energy: -326.181 where: short stacking energy: -157.616 Base-Backbone interact. energy: -1.080 local terms energy: -200.448559 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -305.258785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.258785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.258785 (E_RNA) where: Base-Base interactions energy: -166.385 where: short stacking energy: -95.887 Base-Backbone interact. energy: 3.320 local terms energy: -142.194060 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -24.316 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -252.806043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.806043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806043 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -72.696 Base-Backbone interact. energy: 1.479 local terms energy: -129.163696 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -204.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371630 (E_RNA) where: Base-Base interactions energy: -65.120 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.829 local terms energy: -138.421900 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -780.628477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.628477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.628477 (E_RNA) where: Base-Base interactions energy: -532.992 where: short stacking energy: -240.085 Base-Backbone interact. energy: -0.750 local terms energy: -246.886249 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -792.736842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.736842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.736842 (E_RNA) where: Base-Base interactions energy: -536.007 where: short stacking energy: -246.568 Base-Backbone interact. energy: -0.167 local terms energy: -256.562973 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -73.999 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -728.184587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.184587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.184587 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -234.958 Base-Backbone interact. energy: -0.650 local terms energy: -236.596281 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -688.555587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.555587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.555587 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.401 local terms energy: -203.686965 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -686.543191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.543191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.543191 (E_RNA) where: Base-Base interactions energy: -465.325 where: short stacking energy: -210.723 Base-Backbone interact. energy: -3.282 local terms energy: -217.936537 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -29.539 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -641.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.513064 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.813 local terms energy: -203.070694 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -557.226540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226540 (E_RNA) where: Base-Base interactions energy: -361.286 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.180 local terms energy: -195.760805 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -46.143 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -411.876114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.876114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876114 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.565 local terms energy: -156.434841 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -19.867 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -276.417550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.417550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.417550 (E_RNA) where: Base-Base interactions energy: -137.450 where: short stacking energy: -80.367 Base-Backbone interact. energy: -1.141 local terms energy: -137.826865 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.507 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -226.638193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.638193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.638193 (E_RNA) where: Base-Base interactions energy: -85.965 where: short stacking energy: -82.427 Base-Backbone interact. energy: 0.108 local terms energy: -140.780832 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -793.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.460471 (E_RNA) where: Base-Base interactions energy: -541.759 where: short stacking energy: -254.339 Base-Backbone interact. energy: -2.969 local terms energy: -248.732145 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -774.137533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.137533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.137533 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -240.085 Base-Backbone interact. energy: -2.303 local terms energy: -242.343384 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -72.241 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -761.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.831873 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -231.521 Base-Backbone interact. energy: 0.533 local terms energy: -235.332719 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -704.478585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.478585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.478585 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -217.306 Base-Backbone interact. energy: -0.354 local terms energy: -221.058871 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -659.114894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.114894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.114894 (E_RNA) where: Base-Base interactions energy: -468.888 where: short stacking energy: -208.856 Base-Backbone interact. energy: -1.123 local terms energy: -189.103921 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -624.125735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.125735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.125735 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.217 local terms energy: -217.589910 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -57.152 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -547.488150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488150 (E_RNA) where: Base-Base interactions energy: -357.493 where: short stacking energy: -189.019 Base-Backbone interact. energy: -1.985 local terms energy: -188.010405 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -411.646305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.646305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.646305 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -115.039 Base-Backbone interact. energy: 1.647 local terms energy: -162.559982 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -224.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.991969 (E_RNA) where: Base-Base interactions energy: -92.409 where: short stacking energy: -64.929 Base-Backbone interact. energy: 0.710 local terms energy: -133.292491 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -218.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267032 (E_RNA) where: Base-Base interactions energy: -100.792 where: short stacking energy: -66.375 Base-Backbone interact. energy: 2.359 local terms energy: -119.834390 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: 11.523 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -788.977856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.977856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.977856 (E_RNA) where: Base-Base interactions energy: -533.319 where: short stacking energy: -248.137 Base-Backbone interact. energy: -0.582 local terms energy: -255.076540 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -771.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.012905 (E_RNA) where: Base-Base interactions energy: -514.990 where: short stacking energy: -241.743 Base-Backbone interact. energy: -0.896 local terms energy: -255.126629 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -749.702060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.702060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.702060 (E_RNA) where: Base-Base interactions energy: -508.789 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.739 local terms energy: -240.174977 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -698.608915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.608915 (E_RNA) where: Base-Base interactions energy: -475.195 where: short stacking energy: -201.735 Base-Backbone interact. energy: 4.092 local terms energy: -227.506302 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -693.293779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.293779 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -215.587 Base-Backbone interact. energy: -1.592 local terms energy: -226.760512 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -63.718 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -633.845715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.845715 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.129 local terms energy: -215.370854 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -64.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -545.914711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914711 (E_RNA) where: Base-Base interactions energy: -339.371 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.711 local terms energy: -205.832058 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -354.539143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.539143 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -120.509 Base-Backbone interact. energy: 9.135 local terms energy: -160.098817 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -221.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.901057 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.378 local terms energy: -154.089868 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -199.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.323585 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -54.593 Base-Backbone interact. energy: 1.712 local terms energy: -136.954456 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -778.608429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.608429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.608429 (E_RNA) where: Base-Base interactions energy: -523.177 where: short stacking energy: -243.385 Base-Backbone interact. energy: -0.532 local terms energy: -254.899939 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -756.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.240325 (E_RNA) where: Base-Base interactions energy: -501.609 where: short stacking energy: -227.611 Base-Backbone interact. energy: -1.320 local terms energy: -253.311448 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -72.422 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -783.172671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.172671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.172671 (E_RNA) where: Base-Base interactions energy: -527.680 where: short stacking energy: -244.440 Base-Backbone interact. energy: -0.924 local terms energy: -254.568217 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -709.126244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.126244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.126244 (E_RNA) where: Base-Base interactions energy: -495.546 where: short stacking energy: -225.221 Base-Backbone interact. energy: 0.830 local terms energy: -214.409966 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -57.571 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -669.997128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.997128 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -209.693 Base-Backbone interact. energy: -0.965 local terms energy: -221.999597 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -60.397 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -636.765242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.765242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.765242 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -196.610 Base-Backbone interact. energy: -0.960 local terms energy: -217.375276 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -519.988193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.988193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.988193 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -153.626 Base-Backbone interact. energy: 1.929 local terms energy: -205.210442 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -47.906 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -397.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.834969 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -117.727 Base-Backbone interact. energy: 0.592 local terms energy: -162.210995 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -247.708561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.708561 (E_RNA) where: Base-Base interactions energy: -98.937 where: short stacking energy: -76.146 Base-Backbone interact. energy: 0.873 local terms energy: -149.644943 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -197.447055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.447055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.447055 (E_RNA) where: Base-Base interactions energy: -66.410 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.831 local terms energy: -130.206339 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -795.090850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.090850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.090850 (E_RNA) where: Base-Base interactions energy: -527.187 where: short stacking energy: -255.145 Base-Backbone interact. energy: -1.333 local terms energy: -266.571056 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -78.180 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -777.988183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.988183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.988183 (E_RNA) where: Base-Base interactions energy: -526.601 where: short stacking energy: -250.174 Base-Backbone interact. energy: -0.773 local terms energy: -250.614269 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -74.773 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -763.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.701463 (E_RNA) where: Base-Base interactions energy: -505.380 where: short stacking energy: -244.736 Base-Backbone interact. energy: -1.033 local terms energy: -257.287765 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -665.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.919744 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -208.111 Base-Backbone interact. energy: 1.251 local terms energy: -218.452281 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -652.476664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.476664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.476664 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -214.252 Base-Backbone interact. energy: 0.423 local terms energy: -214.863782 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -616.748572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.748572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748572 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -186.189 Base-Backbone interact. energy: 0.322 local terms energy: -212.252362 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -468.189501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189501 (E_RNA) where: Base-Base interactions energy: -282.351 where: short stacking energy: -145.638 Base-Backbone interact. energy: -1.779 local terms energy: -184.059538 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -399.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.858972 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -128.376 Base-Backbone interact. energy: 1.774 local terms energy: -165.256110 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -220.728858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.728858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.728858 (E_RNA) where: Base-Base interactions energy: -76.379 where: short stacking energy: -65.719 Base-Backbone interact. energy: 0.801 local terms energy: -145.151149 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -221.370980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370980 (E_RNA) where: Base-Base interactions energy: -85.608 where: short stacking energy: -79.158 Base-Backbone interact. energy: 0.292 local terms energy: -136.055184 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -10.334 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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -780.577400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.577400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.577400 (E_RNA) where: Base-Base interactions energy: -525.699 where: short stacking energy: -258.101 Base-Backbone interact. energy: -0.379 local terms energy: -254.499028 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -81.376 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -774.580863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.580863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.580863 (E_RNA) where: Base-Base interactions energy: -515.419 where: short stacking energy: -231.302 Base-Backbone interact. energy: -1.930 local terms energy: -257.232022 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -765.323498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.323498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.323498 (E_RNA) where: Base-Base interactions energy: -523.318 where: short stacking energy: -254.099 Base-Backbone interact. energy: -0.850 local terms energy: -241.154990 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -662.825955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.825955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.825955 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -195.883 Base-Backbone interact. energy: -0.884 local terms energy: -214.574220 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -651.865095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.865095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.865095 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -200.454 Base-Backbone interact. energy: -1.342 local terms energy: -201.911754 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -29.897 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -645.203745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.203745 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.856 local terms energy: -217.378490 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -476.050216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.050216 (E_RNA) where: Base-Base interactions energy: -308.773 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.667 local terms energy: -166.610172 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -32.519 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -401.158010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.158010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158010 (E_RNA) where: Base-Base interactions energy: -247.245 where: short stacking energy: -117.124 Base-Backbone interact. energy: 1.467 local terms energy: -155.380132 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -15.428 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -227.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.879340 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.537 local terms energy: -144.817920 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -205.863405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.863405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.863405 (E_RNA) where: Base-Base interactions energy: -79.610 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.719 local terms energy: -125.534760 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -797.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.477299 (E_RNA) where: Base-Base interactions energy: -541.339 where: short stacking energy: -264.409 Base-Backbone interact. energy: -1.076 local terms energy: -255.062261 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -764.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.942957 (E_RNA) where: Base-Base interactions energy: -521.093 where: short stacking energy: -236.016 Base-Backbone interact. energy: 0.898 local terms energy: -244.747503 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -771.806801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.806801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.806801 (E_RNA) where: Base-Base interactions energy: -526.934 where: short stacking energy: -237.575 Base-Backbone interact. energy: -0.331 local terms energy: -244.541432 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -673.492922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.492922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.492922 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -215.427 Base-Backbone interact. energy: -1.663 local terms energy: -209.898355 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -651.871537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.871537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.871537 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -206.106 Base-Backbone interact. energy: -1.364 local terms energy: -215.071406 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -55.097 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -634.570665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.570665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570665 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -196.817 Base-Backbone interact. energy: -0.759 local terms energy: -218.250729 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -479.200898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200898 (E_RNA) where: Base-Base interactions energy: -295.943 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.134 local terms energy: -183.123837 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -39.729 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -411.840606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.840606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.840606 (E_RNA) where: Base-Base interactions energy: -242.486 where: short stacking energy: -117.899 Base-Backbone interact. energy: -1.213 local terms energy: -168.141421 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -22.284 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -230.455672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.455672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.455672 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.521 local terms energy: -137.072724 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -209.737810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.737810 (E_RNA) where: Base-Base interactions energy: -90.775 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.739 local terms energy: -118.223732 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 2.436 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -779.439260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.439260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.439260 (E_RNA) where: Base-Base interactions energy: -520.535 where: short stacking energy: -243.572 Base-Backbone interact. energy: -0.113 local terms energy: -258.790926 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -783.239005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.239005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.239005 (E_RNA) where: Base-Base interactions energy: -532.695 where: short stacking energy: -246.529 Base-Backbone interact. energy: -0.710 local terms energy: -249.834275 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -75.048 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -757.410583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.410583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.410583 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -246.715 Base-Backbone interact. energy: -0.443 local terms energy: -239.094154 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -73.479 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -673.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.165742 (E_RNA) where: Base-Base interactions energy: -461.545 where: short stacking energy: -203.665 Base-Backbone interact. energy: -1.316 local terms energy: -210.304573 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -640.161680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.161680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.161680 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -203.654 Base-Backbone interact. energy: -0.790 local terms energy: -231.342971 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -59.155 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -640.641403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.641403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.641403 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.224 local terms energy: -201.038035 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -470.590153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590153 (E_RNA) where: Base-Base interactions energy: -279.996 where: short stacking energy: -141.561 Base-Backbone interact. energy: -1.018 local terms energy: -189.576407 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -28.685 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -396.643427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.643427 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -118.946 Base-Backbone interact. energy: -1.284 local terms energy: -168.659334 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -271.066030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.066030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066030 (E_RNA) where: Base-Base interactions energy: -126.478 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.700 local terms energy: -143.888146 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -211.159908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.159908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.159908 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -66.181 Base-Backbone interact. energy: 2.156 local terms energy: -134.941217 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: 1.645 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -779.729127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.729127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.729127 (E_RNA) where: Base-Base interactions energy: -524.616 where: short stacking energy: -245.013 Base-Backbone interact. energy: 1.566 local terms energy: -256.679151 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -68.783 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: 352 Temperature: 0.950000 Total energy: -766.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.596310 (E_RNA) where: Base-Base interactions energy: -520.341 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.297 local terms energy: -245.958226 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -752.694069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.694069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.694069 (E_RNA) where: Base-Base interactions energy: -504.048 where: short stacking energy: -241.340 Base-Backbone interact. energy: -0.583 local terms energy: -248.062785 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -76.660 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -680.842939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.842939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.842939 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -220.864 Base-Backbone interact. energy: -1.779 local terms energy: -226.389300 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -651.661412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.661412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.661412 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -195.712 Base-Backbone interact. energy: -0.343 local terms energy: -220.936587 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -54.355 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -613.237465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.237465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237465 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -188.546 Base-Backbone interact. energy: -1.109 local terms energy: -198.138749 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -471.745334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.745334 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.431 local terms energy: -180.169817 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -407.817525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.817525 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.488 local terms energy: -153.360647 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -25.336 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: 352 Temperature: 1.300000 Total energy: -305.032869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.032869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.032869 (E_RNA) where: Base-Base interactions energy: -153.549 where: short stacking energy: -85.000 Base-Backbone interact. energy: -1.818 local terms energy: -149.665909 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -197.223831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.223831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.223831 (E_RNA) where: Base-Base interactions energy: -67.279 where: short stacking energy: -59.060 Base-Backbone interact. energy: 0.026 local terms energy: -129.971040 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -786.292787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.292787 (E_RNA) where: Base-Base interactions energy: -550.621 where: short stacking energy: -260.495 Base-Backbone interact. energy: -1.391 local terms energy: -234.280904 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -760.592227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.592227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.592227 (E_RNA) where: Base-Base interactions energy: -509.926 where: short stacking energy: -241.284 Base-Backbone interact. energy: 0.264 local terms energy: -250.930567 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -75.544 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -757.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.533160 (E_RNA) where: Base-Base interactions energy: -516.441 where: short stacking energy: -243.464 Base-Backbone interact. energy: -1.161 local terms energy: -239.931730 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -73.346 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -664.773832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.773832 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -204.980 Base-Backbone interact. energy: -0.388 local terms energy: -224.930378 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -670.927455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.927455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.927455 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -220.895 Base-Backbone interact. energy: -1.657 local terms energy: -220.219919 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -601.216027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216027 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -191.085 Base-Backbone interact. energy: -0.321 local terms energy: -188.774825 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -22.584 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -473.847632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.847632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.847632 (E_RNA) where: Base-Base interactions energy: -292.090 where: short stacking energy: -134.740 Base-Backbone interact. energy: -2.184 local terms energy: -179.573804 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -424.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.808589 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.683 local terms energy: -167.865084 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -285.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542110 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -90.457 Base-Backbone interact. energy: 0.045 local terms energy: -134.448441 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -205.271491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.271491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.271491 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.856 local terms energy: -151.910191 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -798.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.283322 (E_RNA) where: Base-Base interactions energy: -554.185 where: short stacking energy: -258.370 Base-Backbone interact. energy: -1.080 local terms energy: -243.018847 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -762.707664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.707664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.707664 (E_RNA) where: Base-Base interactions energy: -520.120 where: short stacking energy: -255.317 Base-Backbone interact. energy: 1.842 local terms energy: -244.429377 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -70.713 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -751.209458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.209458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.209458 (E_RNA) where: Base-Base interactions energy: -505.921 where: short stacking energy: -236.376 Base-Backbone interact. energy: -0.243 local terms energy: -245.045682 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -699.718576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.718576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.718576 (E_RNA) where: Base-Base interactions energy: -458.883 where: short stacking energy: -209.263 Base-Backbone interact. energy: -1.318 local terms energy: -239.517276 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -665.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.316743 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -210.342 Base-Backbone interact. energy: -0.874 local terms energy: -221.405511 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -621.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970911 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -211.507 Base-Backbone interact. energy: 0.413 local terms energy: -219.734873 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -490.987128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.987128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.987128 (E_RNA) where: Base-Base interactions energy: -321.407 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.058 local terms energy: -168.521371 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -40.004 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -382.528320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.528320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.528320 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.845 local terms energy: -158.867134 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -14.420 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -282.936313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.936313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.936313 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -91.510 Base-Backbone interact. energy: -1.616 local terms energy: -134.555516 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -1.764 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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -202.387909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.387909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.387909 (E_RNA) where: Base-Base interactions energy: -74.165 where: short stacking energy: -63.358 Base-Backbone interact. energy: 1.120 local terms energy: -129.342972 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -778.302104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.302104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.302104 (E_RNA) where: Base-Base interactions energy: -526.701 where: short stacking energy: -237.822 Base-Backbone interact. energy: -0.524 local terms energy: -251.077167 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -69.101 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -786.475031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.475031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.475031 (E_RNA) where: Base-Base interactions energy: -524.206 where: short stacking energy: -245.153 Base-Backbone interact. energy: -1.199 local terms energy: -261.069905 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -752.828440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.828440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.828440 (E_RNA) where: Base-Base interactions energy: -510.037 where: short stacking energy: -230.093 Base-Backbone interact. energy: -0.537 local terms energy: -242.254220 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -701.383958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.383958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.383958 (E_RNA) where: Base-Base interactions energy: -478.753 where: short stacking energy: -208.884 Base-Backbone interact. energy: -0.459 local terms energy: -222.172421 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -61.945 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -654.233118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.233118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.233118 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -206.213 Base-Backbone interact. energy: -1.555 local terms energy: -218.588294 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -605.370755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370755 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.788 local terms energy: -203.499110 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -469.959966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959966 (E_RNA) where: Base-Base interactions energy: -277.391 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.449 local terms energy: -192.119609 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -394.475206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.475206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.475206 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -126.501 Base-Backbone interact. energy: 0.362 local terms energy: -148.372970 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -272.652585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.652585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.652585 (E_RNA) where: Base-Base interactions energy: -115.424 where: short stacking energy: -63.599 Base-Backbone interact. energy: -1.374 local terms energy: -155.854445 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -244.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.751519 (E_RNA) where: Base-Base interactions energy: -106.861 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.416 local terms energy: -137.474902 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -11.050 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -783.539472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.539472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.539472 (E_RNA) where: Base-Base interactions energy: -544.775 where: short stacking energy: -257.639 Base-Backbone interact. energy: -0.801 local terms energy: -237.963873 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -784.067703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.067703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.067703 (E_RNA) where: Base-Base interactions energy: -547.143 where: short stacking energy: -256.201 Base-Backbone interact. energy: -0.041 local terms energy: -236.883157 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -71.858 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -734.458229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.458229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.458229 (E_RNA) where: Base-Base interactions energy: -507.558 where: short stacking energy: -238.828 Base-Backbone interact. energy: -0.034 local terms energy: -226.865771 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -728.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923701 (E_RNA) where: Base-Base interactions energy: -483.213 where: short stacking energy: -215.219 Base-Backbone interact. energy: -0.703 local terms energy: -245.007680 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -667.809786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.809786 (E_RNA) where: Base-Base interactions energy: -457.445 where: short stacking energy: -213.453 Base-Backbone interact. energy: -2.000 local terms energy: -208.365134 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -34.156 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -615.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080268 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -197.582 Base-Backbone interact. energy: -1.892 local terms energy: -206.513032 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -462.762529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.762529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762529 (E_RNA) where: Base-Base interactions energy: -286.050 where: short stacking energy: -140.388 Base-Backbone interact. energy: 1.939 local terms energy: -178.651356 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -35.000 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -419.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.502004 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.580 local terms energy: -161.671390 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -22.293 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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -246.364391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.364391 (E_RNA) where: Base-Base interactions energy: -122.497 where: short stacking energy: -93.558 Base-Backbone interact. energy: 1.409 local terms energy: -125.276638 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -10.111 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -283.444856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.444856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.444856 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -76.529 Base-Backbone interact. energy: -3.072 local terms energy: -122.558975 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -782.271688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.271688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.271688 (E_RNA) where: Base-Base interactions energy: -537.792 where: short stacking energy: -248.284 Base-Backbone interact. energy: -0.936 local terms energy: -243.543997 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -768.396239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.396239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.396239 (E_RNA) where: Base-Base interactions energy: -526.540 where: short stacking energy: -249.087 Base-Backbone interact. energy: -1.581 local terms energy: -240.275191 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -64.697 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -733.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.790158 (E_RNA) where: Base-Base interactions energy: -503.509 where: short stacking energy: -225.303 Base-Backbone interact. energy: -1.538 local terms energy: -228.742855 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -714.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.165408 (E_RNA) where: Base-Base interactions energy: -475.187 where: short stacking energy: -227.440 Base-Backbone interact. energy: -1.290 local terms energy: -237.688664 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -643.359590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.359590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.359590 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -191.192 Base-Backbone interact. energy: 0.576 local terms energy: -213.545853 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -625.412696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.412696 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -188.512 Base-Backbone interact. energy: 1.726 local terms energy: -210.991652 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -456.394880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.394880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.394880 (E_RNA) where: Base-Base interactions energy: -276.297 where: short stacking energy: -130.134 Base-Backbone interact. energy: 1.509 local terms energy: -181.606755 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -406.167273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.167273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.167273 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -121.999 Base-Backbone interact. energy: -1.131 local terms energy: -162.516368 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -19.711 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -217.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.921340 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.714 local terms energy: -133.276841 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -16.707 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -278.934719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.934719 (E_RNA) where: Base-Base interactions energy: -135.403 where: short stacking energy: -63.849 Base-Backbone interact. energy: -1.854 local terms energy: -141.677900 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.978 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -796.550515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.550515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.550515 (E_RNA) where: Base-Base interactions energy: -550.304 where: short stacking energy: -256.721 Base-Backbone interact. energy: -0.743 local terms energy: -245.503727 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -775.779982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.779982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.779982 (E_RNA) where: Base-Base interactions energy: -528.708 where: short stacking energy: -243.154 Base-Backbone interact. energy: -0.644 local terms energy: -246.428239 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -68.512 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -718.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.779401 (E_RNA) where: Base-Base interactions energy: -489.205 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.956 local terms energy: -228.618560 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -700.009988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.009988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.009988 (E_RNA) where: Base-Base interactions energy: -478.263 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.804 local terms energy: -220.942105 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -669.197816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.197816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.197816 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -214.667 Base-Backbone interact. energy: -0.796 local terms energy: -229.419699 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -618.060643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060643 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -186.123 Base-Backbone interact. energy: -0.642 local terms energy: -206.102046 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -428.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.963292 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -115.104 Base-Backbone interact. energy: -1.023 local terms energy: -172.606720 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -22.355 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -439.267756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.267756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.267756 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -139.195 Base-Backbone interact. energy: -1.236 local terms energy: -175.427160 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -248.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.466970 (E_RNA) where: Base-Base interactions energy: -103.790 where: short stacking energy: -90.335 Base-Backbone interact. energy: 0.139 local terms energy: -144.815832 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -204.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.323801 (E_RNA) where: Base-Base interactions energy: -76.344 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.457 local terms energy: -127.522403 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -4.619 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -786.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.536507 (E_RNA) where: Base-Base interactions energy: -534.233 where: short stacking energy: -243.751 Base-Backbone interact. energy: -1.415 local terms energy: -250.888951 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -741.095278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.095278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.095278 (E_RNA) where: Base-Base interactions energy: -486.658 where: short stacking energy: -228.557 Base-Backbone interact. energy: -1.513 local terms energy: -252.924834 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -39.985 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -728.878570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.878570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.878570 (E_RNA) where: Base-Base interactions energy: -503.062 where: short stacking energy: -217.821 Base-Backbone interact. energy: -0.232 local terms energy: -225.584967 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -688.176096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.176096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.176096 (E_RNA) where: Base-Base interactions energy: -457.806 where: short stacking energy: -216.728 Base-Backbone interact. energy: 0.203 local terms energy: -230.573202 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -670.299088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.299088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.299088 (E_RNA) where: Base-Base interactions energy: -455.664 where: short stacking energy: -217.304 Base-Backbone interact. energy: -2.077 local terms energy: -212.557709 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -610.970754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970754 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -188.516 Base-Backbone interact. energy: -0.970 local terms energy: -203.710184 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -52.262 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -438.913737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.913737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913737 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.989 local terms energy: -181.416943 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -369.834956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.834956 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -118.447 Base-Backbone interact. energy: -1.481 local terms energy: -140.193862 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -217.224069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.224069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.224069 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.762 local terms energy: -140.565786 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -197.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.399957 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -46.993 Base-Backbone interact. energy: 0.928 local terms energy: -136.520183 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: 5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -778.199633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.199633 (E_RNA) where: Base-Base interactions energy: -529.295 where: short stacking energy: -251.034 Base-Backbone interact. energy: -0.021 local terms energy: -248.884298 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -75.142 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -767.892967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.892967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.892967 (E_RNA) where: Base-Base interactions energy: -522.703 where: short stacking energy: -244.661 Base-Backbone interact. energy: -1.139 local terms energy: -244.051377 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -726.905304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.905304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.905304 (E_RNA) where: Base-Base interactions energy: -492.429 where: short stacking energy: -226.774 Base-Backbone interact. energy: -0.394 local terms energy: -234.081460 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -64.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -718.213396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.213396 (E_RNA) where: Base-Base interactions energy: -491.435 where: short stacking energy: -219.840 Base-Backbone interact. energy: -0.154 local terms energy: -226.623732 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -660.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.257121 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -202.701 Base-Backbone interact. energy: -1.018 local terms energy: -223.135145 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -603.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795519 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.736 local terms energy: -211.740693 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -50.650 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -450.204834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204834 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.627 local terms energy: -193.246164 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -25.990 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -410.698138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.698138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.698138 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -117.927 Base-Backbone interact. energy: -1.267 local terms energy: -170.172858 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -219.584081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584081 (E_RNA) where: Base-Base interactions energy: -85.134 where: short stacking energy: -83.434 Base-Backbone interact. energy: 0.334 local terms energy: -134.784320 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: 2.889 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -205.435771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.435771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435771 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.731 local terms energy: -136.526034 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.681 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -796.792939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.792939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.792939 (E_RNA) where: Base-Base interactions energy: -549.583 where: short stacking energy: -249.866 Base-Backbone interact. energy: -0.170 local terms energy: -247.039884 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -71.550 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -769.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.839952 (E_RNA) where: Base-Base interactions energy: -525.805 where: short stacking energy: -253.597 Base-Backbone interact. energy: -1.070 local terms energy: -242.965110 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -758.223739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.223739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.223739 (E_RNA) where: Base-Base interactions energy: -513.410 where: short stacking energy: -241.324 Base-Backbone interact. energy: -1.304 local terms energy: -243.510311 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -709.912814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.912814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.912814 (E_RNA) where: Base-Base interactions energy: -484.598 where: short stacking energy: -211.326 Base-Backbone interact. energy: -0.662 local terms energy: -224.652590 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -673.410347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.410347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.410347 (E_RNA) where: Base-Base interactions energy: -461.491 where: short stacking energy: -205.067 Base-Backbone interact. energy: -0.932 local terms energy: -210.987332 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -590.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585049 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.308 local terms energy: -207.344475 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -441.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.650826 (E_RNA) where: Base-Base interactions energy: -275.357 where: short stacking energy: -143.783 Base-Backbone interact. energy: -1.802 local terms energy: -164.491555 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -396.968949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.968949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.968949 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -114.034 Base-Backbone interact. energy: 0.306 local terms energy: -172.484626 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -230.428474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.428474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428474 (E_RNA) where: Base-Base interactions energy: -94.328 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.519 local terms energy: -135.582294 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -203.934266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.934266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.934266 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -73.947 Base-Backbone interact. energy: 1.854 local terms energy: -125.892849 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: 4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -782.080735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.080735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.080735 (E_RNA) where: Base-Base interactions energy: -529.371 where: short stacking energy: -249.584 Base-Backbone interact. energy: 1.334 local terms energy: -254.043889 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -780.622033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.622033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.622033 (E_RNA) where: Base-Base interactions energy: -534.876 where: short stacking energy: -235.359 Base-Backbone interact. energy: -0.919 local terms energy: -244.827090 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -34.008 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -745.030986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.030986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.030986 (E_RNA) where: Base-Base interactions energy: -501.641 where: short stacking energy: -218.078 Base-Backbone interact. energy: -0.029 local terms energy: -243.361529 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -680.477847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.477847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.477847 (E_RNA) where: Base-Base interactions energy: -458.440 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.314 local terms energy: -221.723565 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -65.022 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -686.188330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.188330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.188330 (E_RNA) where: Base-Base interactions energy: -451.130 where: short stacking energy: -213.709 Base-Backbone interact. energy: -0.461 local terms energy: -234.597173 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -62.208 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -588.445131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445131 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.897 local terms energy: -206.717184 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -446.702594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.702594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702594 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -137.767 Base-Backbone interact. energy: 1.903 local terms energy: -184.839198 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -35.494 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: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -381.886417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886417 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.507 local terms energy: -165.022825 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -223.019233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.019233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.019233 (E_RNA) where: Base-Base interactions energy: -91.545 where: short stacking energy: -65.620 Base-Backbone interact. energy: 3.934 local terms energy: -135.408055 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -25.523 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -217.563894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.563894 (E_RNA) where: Base-Base interactions energy: -75.668 where: short stacking energy: -53.203 Base-Backbone interact. energy: 0.966 local terms energy: -142.861459 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.291 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -774.530526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.530526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.530526 (E_RNA) where: Base-Base interactions energy: -527.150 where: short stacking energy: -259.144 Base-Backbone interact. energy: -1.836 local terms energy: -245.544505 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -781.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.135868 (E_RNA) where: Base-Base interactions energy: -526.455 where: short stacking energy: -232.427 Base-Backbone interact. energy: -0.636 local terms energy: -254.044610 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -760.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.115055 (E_RNA) where: Base-Base interactions energy: -505.481 where: short stacking energy: -244.872 Base-Backbone interact. energy: -1.231 local terms energy: -253.403387 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -77.364 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -679.374788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.374788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.374788 (E_RNA) where: Base-Base interactions energy: -454.603 where: short stacking energy: -227.796 Base-Backbone interact. energy: -0.124 local terms energy: -224.647663 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -670.497219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.497219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.497219 (E_RNA) where: Base-Base interactions energy: -452.756 where: short stacking energy: -201.406 Base-Backbone interact. energy: -0.330 local terms energy: -217.411138 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -56.333 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -605.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928725 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -186.535 Base-Backbone interact. energy: -0.197 local terms energy: -202.394846 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.578 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -456.102718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.102718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.102718 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -143.579 Base-Backbone interact. energy: -1.472 local terms energy: -169.607648 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -366.402982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.402982 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.923 local terms energy: -169.372760 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -214.342599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342599 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -43.174 Base-Backbone interact. energy: -1.131 local terms energy: -144.515663 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -213.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.460491 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -66.836 Base-Backbone interact. energy: 0.298 local terms energy: -117.079221 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -778.860537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.860537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.860537 (E_RNA) where: Base-Base interactions energy: -526.533 where: short stacking energy: -245.344 Base-Backbone interact. energy: -0.795 local terms energy: -251.532679 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -753.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.325915 (E_RNA) where: Base-Base interactions energy: -509.805 where: short stacking energy: -239.639 Base-Backbone interact. energy: -0.011 local terms energy: -243.509881 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -679.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.779108 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -210.590 Base-Backbone interact. energy: -2.467 local terms energy: -236.396285 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -739.776012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.776012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.776012 (E_RNA) where: Base-Base interactions energy: -511.494 where: short stacking energy: -230.503 Base-Backbone interact. energy: -0.090 local terms energy: -228.192073 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -671.752146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.752146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.752146 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -195.026 Base-Backbone interact. energy: -1.405 local terms energy: -205.407465 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866366 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.669 local terms energy: -208.283474 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -399.259361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259361 (E_RNA) where: Base-Base interactions energy: -225.721 where: short stacking energy: -125.422 Base-Backbone interact. energy: 1.392 local terms energy: -174.930927 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -33.136 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -422.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218754 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -124.167 Base-Backbone interact. energy: -1.314 local terms energy: -179.273340 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -234.633169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.633169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.633169 (E_RNA) where: Base-Base interactions energy: -100.517 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.570 local terms energy: -133.545747 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -217.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369071 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.748 local terms energy: -116.448069 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -795.687092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.687092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.687092 (E_RNA) where: Base-Base interactions energy: -540.857 where: short stacking energy: -238.847 Base-Backbone interact. energy: -0.850 local terms energy: -253.979781 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -766.386398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.386398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.386398 (E_RNA) where: Base-Base interactions energy: -507.945 where: short stacking energy: -238.504 Base-Backbone interact. energy: -1.108 local terms energy: -257.333342 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -77.549 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -717.685000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.685000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.685000 (E_RNA) where: Base-Base interactions energy: -468.617 where: short stacking energy: -213.605 Base-Backbone interact. energy: -1.111 local terms energy: -247.956582 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -727.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.471329 (E_RNA) where: Base-Base interactions energy: -483.664 where: short stacking energy: -231.660 Base-Backbone interact. energy: -0.734 local terms energy: -243.073024 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -691.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.092902 (E_RNA) where: Base-Base interactions energy: -456.124 where: short stacking energy: -203.594 Base-Backbone interact. energy: -0.401 local terms energy: -234.567995 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -60.849 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -542.575730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575730 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -182.510 Base-Backbone interact. energy: 0.750 local terms energy: -195.231959 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -42.946 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -405.595538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.595538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.595538 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -128.119 Base-Backbone interact. energy: -1.698 local terms energy: -155.249342 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -406.291439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291439 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.185 local terms energy: -156.291232 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -204.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969112 (E_RNA) where: Base-Base interactions energy: -75.867 where: short stacking energy: -60.338 Base-Backbone interact. energy: -1.780 local terms energy: -127.322259 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: 9.768 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -207.135784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135784 (E_RNA) where: Base-Base interactions energy: -85.808 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.197 local terms energy: -121.130773 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -777.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.371171 (E_RNA) where: Base-Base interactions energy: -525.214 where: short stacking energy: -246.514 Base-Backbone interact. energy: -0.212 local terms energy: -251.944879 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -761.093019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.093019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.093019 (E_RNA) where: Base-Base interactions energy: -508.919 where: short stacking energy: -236.367 Base-Backbone interact. energy: -0.319 local terms energy: -251.854158 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -754.069177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.069177 (E_RNA) where: Base-Base interactions energy: -503.722 where: short stacking energy: -241.636 Base-Backbone interact. energy: -0.099 local terms energy: -250.247755 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -77.023 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -709.729146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.729146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.729146 (E_RNA) where: Base-Base interactions energy: -461.611 where: short stacking energy: -226.862 Base-Backbone interact. energy: -0.104 local terms energy: -248.014455 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -675.661306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.661306 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -204.382 Base-Backbone interact. energy: -0.553 local terms energy: -230.370519 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -540.443208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443208 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.234 local terms energy: -188.515510 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -419.114126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.114126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.114126 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.529 local terms energy: -180.244663 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -438.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.753938 (E_RNA) where: Base-Base interactions energy: -274.467 where: short stacking energy: -123.240 Base-Backbone interact. energy: -1.958 local terms energy: -162.328811 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -226.118754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118754 (E_RNA) where: Base-Base interactions energy: -78.554 where: short stacking energy: -73.978 Base-Backbone interact. energy: 0.135 local terms energy: -147.699948 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -205.284880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.284880 (E_RNA) where: Base-Base interactions energy: -77.084 where: short stacking energy: -57.392 Base-Backbone interact. energy: 8.640 local terms energy: -136.840597 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -778.615820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.615820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.615820 (E_RNA) where: Base-Base interactions energy: -525.465 where: short stacking energy: -243.856 Base-Backbone interact. energy: -0.751 local terms energy: -252.400429 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -71.951 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -769.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.959854 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -247.797 Base-Backbone interact. energy: -0.408 local terms energy: -245.076078 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -745.495947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.495947 (E_RNA) where: Base-Base interactions energy: -493.122 where: short stacking energy: -233.949 Base-Backbone interact. energy: -1.235 local terms energy: -251.138480 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -692.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.659429 (E_RNA) where: Base-Base interactions energy: -459.987 where: short stacking energy: -223.854 Base-Backbone interact. energy: -0.036 local terms energy: -232.636286 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -28.925 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -696.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.192164 (E_RNA) where: Base-Base interactions energy: -472.022 where: short stacking energy: -214.798 Base-Backbone interact. energy: -1.545 local terms energy: -222.625193 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -562.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835428 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.371 local terms energy: -185.325737 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -428.639721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.639721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.639721 (E_RNA) where: Base-Base interactions energy: -255.659 where: short stacking energy: -146.148 Base-Backbone interact. energy: -1.154 local terms energy: -171.827026 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -422.881303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.881303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.881303 (E_RNA) where: Base-Base interactions energy: -259.423 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.827 local terms energy: -162.631888 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -240.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.132341 (E_RNA) where: Base-Base interactions energy: -100.277 where: short stacking energy: -75.857 Base-Backbone interact. energy: 0.720 local terms energy: -140.574803 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: 4.932 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -235.909043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.909043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.909043 (E_RNA) where: Base-Base interactions energy: -109.043 where: short stacking energy: -65.715 Base-Backbone interact. energy: -3.308 local terms energy: -123.558599 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -784.365275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.365275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.365275 (E_RNA) where: Base-Base interactions energy: -536.047 where: short stacking energy: -245.929 Base-Backbone interact. energy: -1.164 local terms energy: -247.154128 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -766.172451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.172451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.172451 (E_RNA) where: Base-Base interactions energy: -527.802 where: short stacking energy: -248.929 Base-Backbone interact. energy: -0.782 local terms energy: -237.588681 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -77.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -748.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.778648 (E_RNA) where: Base-Base interactions energy: -505.291 where: short stacking energy: -235.888 Base-Backbone interact. energy: -1.185 local terms energy: -242.302231 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -711.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.676189 (E_RNA) where: Base-Base interactions energy: -479.416 where: short stacking energy: -229.968 Base-Backbone interact. energy: -0.418 local terms energy: -231.842762 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -68.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -660.207098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.207098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.207098 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -209.289 Base-Backbone interact. energy: 3.332 local terms energy: -219.806385 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -633.800851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.800851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.800851 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -197.845 Base-Backbone interact. energy: -1.073 local terms energy: -212.238964 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -57.454 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -470.849972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849972 (E_RNA) where: Base-Base interactions energy: -287.589 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.658 local terms energy: -182.603369 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -401.285842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.285842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.285842 (E_RNA) where: Base-Base interactions energy: -238.613 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.178 local terms energy: -162.495014 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -232.211549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211549 (E_RNA) where: Base-Base interactions energy: -93.665 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.877 local terms energy: -137.668900 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -209.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945542 (E_RNA) where: Base-Base interactions energy: -75.118 where: short stacking energy: -71.284 Base-Backbone interact. energy: -1.460 local terms energy: -133.367093 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -793.996955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.996955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.996955 (E_RNA) where: Base-Base interactions energy: -532.577 where: short stacking energy: -242.790 Base-Backbone interact. energy: -0.332 local terms energy: -261.088448 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -760.423647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.423647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.423647 (E_RNA) where: Base-Base interactions energy: -526.640 where: short stacking energy: -255.711 Base-Backbone interact. energy: -0.010 local terms energy: -233.774503 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -750.971801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.971801 (E_RNA) where: Base-Base interactions energy: -520.742 where: short stacking energy: -249.810 Base-Backbone interact. energy: -0.172 local terms energy: -230.057684 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -718.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.127853 (E_RNA) where: Base-Base interactions energy: -472.833 where: short stacking energy: -223.952 Base-Backbone interact. energy: -0.367 local terms energy: -244.927339 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -59.723 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -668.535674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.535674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.535674 (E_RNA) where: Base-Base interactions energy: -453.652 where: short stacking energy: -204.285 Base-Backbone interact. energy: 1.811 local terms energy: -216.694744 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -624.838144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.838144 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -174.354 Base-Backbone interact. energy: 1.632 local terms energy: -211.899129 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -459.106031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.106031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.106031 (E_RNA) where: Base-Base interactions energy: -285.212 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.719 local terms energy: -173.175027 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -21.494 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -389.501142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.501142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501142 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -121.055 Base-Backbone interact. energy: -1.010 local terms energy: -169.262707 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -211.595790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.595790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.595790 (E_RNA) where: Base-Base interactions energy: -90.223 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.494 local terms energy: -120.878850 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -222.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419336 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -81.366 Base-Backbone interact. energy: -1.456 local terms energy: -124.279759 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -5.927 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -781.350138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.350138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.350138 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -226.574 Base-Backbone interact. energy: -2.463 local terms energy: -254.305687 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -73.528 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: 370 Temperature: 0.950000 Total energy: -757.399930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.399930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.399930 (E_RNA) where: Base-Base interactions energy: -506.602 where: short stacking energy: -225.828 Base-Backbone interact. energy: -0.565 local terms energy: -250.233016 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -737.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.947689 (E_RNA) where: Base-Base interactions energy: -501.010 where: short stacking energy: -219.543 Base-Backbone interact. energy: -0.397 local terms energy: -236.540344 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -737.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.816057 (E_RNA) where: Base-Base interactions energy: -497.453 where: short stacking energy: -237.094 Base-Backbone interact. energy: -0.907 local terms energy: -239.455418 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -72.723 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -646.506164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.506164 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -200.673 Base-Backbone interact. energy: -1.637 local terms energy: -198.880819 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -655.087162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.087162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.087162 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -197.005 Base-Backbone interact. energy: -0.401 local terms energy: -237.494063 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -36.030 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -480.407255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.407255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.407255 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.517 local terms energy: -182.580624 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -38.476 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -408.045762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.045762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.045762 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -129.879 Base-Backbone interact. energy: 1.831 local terms energy: -156.398879 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -242.427552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.427552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.427552 (E_RNA) where: Base-Base interactions energy: -94.505 where: short stacking energy: -88.353 Base-Backbone interact. energy: -1.482 local terms energy: -146.440431 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -8.069 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: 370 Temperature: 1.350000 Total energy: -205.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.782003 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -59.749 Base-Backbone interact. energy: 1.351 local terms energy: -127.021375 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 0.529 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -782.175276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.175276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.175276 (E_RNA) where: Base-Base interactions energy: -533.751 where: short stacking energy: -246.228 Base-Backbone interact. energy: -0.094 local terms energy: -248.330075 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -77.461 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -758.487817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.487817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.487817 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -239.223 Base-Backbone interact. energy: -0.213 local terms energy: -254.742378 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -72.096 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -736.654702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.654702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.654702 (E_RNA) where: Base-Base interactions energy: -490.589 where: short stacking energy: -242.947 Base-Backbone interact. energy: -0.453 local terms energy: -245.613088 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -71.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -724.353462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.353462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.353462 (E_RNA) where: Base-Base interactions energy: -491.547 where: short stacking energy: -214.019 Base-Backbone interact. energy: -0.518 local terms energy: -232.287906 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -644.976108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.976108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.976108 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.757 local terms energy: -203.565676 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -648.341633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.341633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.341633 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -201.228 Base-Backbone interact. energy: -0.727 local terms energy: -204.208900 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -462.534338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534338 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.251 local terms energy: -169.648358 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -396.297640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.297640 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.711 local terms energy: -171.781348 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -304.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.561206 (E_RNA) where: Base-Base interactions energy: -168.217 where: short stacking energy: -95.818 Base-Backbone interact. energy: 3.050 local terms energy: -139.393541 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -21.397 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: 371 Temperature: 1.350000 Total energy: -200.236921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.236921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.236921 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -67.076 Base-Backbone interact. energy: 0.459 local terms energy: -120.377758 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.485 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -769.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.074403 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -249.417 Base-Backbone interact. energy: 0.866 local terms energy: -248.832501 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -771.413391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.413391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.413391 (E_RNA) where: Base-Base interactions energy: -518.846 where: short stacking energy: -239.512 Base-Backbone interact. energy: -0.070 local terms energy: -252.497750 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -724.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.154360 (E_RNA) where: Base-Base interactions energy: -484.299 where: short stacking energy: -225.287 Base-Backbone interact. energy: -1.242 local terms energy: -238.612697 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -693.419620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.419620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.419620 (E_RNA) where: Base-Base interactions energy: -463.306 where: short stacking energy: -221.330 Base-Backbone interact. energy: -0.350 local terms energy: -229.763052 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -664.582980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.582980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.582980 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -193.586 Base-Backbone interact. energy: -0.843 local terms energy: -235.619212 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -639.404267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.404267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.404267 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -186.395 Base-Backbone interact. energy: 0.821 local terms energy: -208.856554 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.575 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -452.316198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.316198 (E_RNA) where: Base-Base interactions energy: -283.973 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.166 local terms energy: -168.509171 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -373.845581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845581 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -107.229 Base-Backbone interact. energy: -1.876 local terms energy: -164.274592 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -279.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.465415 (E_RNA) where: Base-Base interactions energy: -133.730 where: short stacking energy: -66.452 Base-Backbone interact. energy: -1.193 local terms energy: -144.542797 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -261.538889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.538889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.538889 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.305 local terms energy: -141.591877 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -2.311 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -751.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.945018 (E_RNA) where: Base-Base interactions energy: -510.602 where: short stacking energy: -248.683 Base-Backbone interact. energy: -0.179 local terms energy: -241.163427 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -69.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -739.276416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.276416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.276416 (E_RNA) where: Base-Base interactions energy: -509.682 where: short stacking energy: -235.499 Base-Backbone interact. energy: -1.346 local terms energy: -228.249002 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -758.032870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.032870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.032870 (E_RNA) where: Base-Base interactions energy: -517.873 where: short stacking energy: -238.503 Base-Backbone interact. energy: -0.205 local terms energy: -239.955114 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -688.319453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.319453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.319453 (E_RNA) where: Base-Base interactions energy: -467.069 where: short stacking energy: -218.892 Base-Backbone interact. energy: -0.582 local terms energy: -220.667787 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -700.496795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.496795 (E_RNA) where: Base-Base interactions energy: -477.846 where: short stacking energy: -219.692 Base-Backbone interact. energy: -0.823 local terms energy: -221.828108 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -642.704040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.704040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.704040 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -193.413 Base-Backbone interact. energy: -1.240 local terms energy: -208.658642 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -60.925 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -457.222396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.222396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222396 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.893 local terms energy: -167.858930 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -28.324 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -417.717962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.717962 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -108.257 Base-Backbone interact. energy: 0.634 local terms energy: -166.749142 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -294.247257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247257 (E_RNA) where: Base-Base interactions energy: -147.753 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.544 local terms energy: -145.950015 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -21.980 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: 373 Temperature: 1.350000 Total energy: -236.644960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.644960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644960 (E_RNA) where: Base-Base interactions energy: -128.496 where: short stacking energy: -75.046 Base-Backbone interact. energy: 1.007 local terms energy: -109.156433 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -750.974633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.974633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.974633 (E_RNA) where: Base-Base interactions energy: -498.291 where: short stacking energy: -233.284 Base-Backbone interact. energy: -2.076 local terms energy: -250.607602 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -750.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.545014 (E_RNA) where: Base-Base interactions energy: -513.703 where: short stacking energy: -228.708 Base-Backbone interact. energy: -0.218 local terms energy: -236.624212 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -754.551316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.551316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.551316 (E_RNA) where: Base-Base interactions energy: -516.081 where: short stacking energy: -241.007 Base-Backbone interact. energy: -0.696 local terms energy: -237.774029 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -73.030 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -710.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.940574 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -221.502 Base-Backbone interact. energy: -1.120 local terms energy: -225.850317 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -684.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.680566 (E_RNA) where: Base-Base interactions energy: -470.320 where: short stacking energy: -217.000 Base-Backbone interact. energy: -1.706 local terms energy: -212.654258 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -58.038 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -636.156741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.156741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.156741 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -195.285 Base-Backbone interact. energy: -0.592 local terms energy: -210.351879 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -52.952 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -410.828308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.828308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828308 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.696 local terms energy: -170.583480 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -26.775 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -444.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.912940 (E_RNA) where: Base-Base interactions energy: -287.713 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.696 local terms energy: -156.504508 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -296.474683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.474683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.474683 (E_RNA) where: Base-Base interactions energy: -153.005 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.668 local terms energy: -142.801837 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -254.158748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.158748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.158748 (E_RNA) where: Base-Base interactions energy: -136.962 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.547 local terms energy: -116.650204 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 10.807 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -775.202400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.202400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.202400 (E_RNA) where: Base-Base interactions energy: -508.751 where: short stacking energy: -241.537 Base-Backbone interact. energy: -0.587 local terms energy: -265.864534 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -72.154 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: 375 Temperature: 0.950000 Total energy: -763.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.097022 (E_RNA) where: Base-Base interactions energy: -513.527 where: short stacking energy: -236.714 Base-Backbone interact. energy: -0.622 local terms energy: -248.947733 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -68.913 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -770.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.215067 (E_RNA) where: Base-Base interactions energy: -523.149 where: short stacking energy: -252.783 Base-Backbone interact. energy: -0.017 local terms energy: -247.049218 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -701.710265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.710265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.710265 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -212.700 Base-Backbone interact. energy: -2.048 local terms energy: -233.002926 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -59.954 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -660.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.041865 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -193.051 Base-Backbone interact. energy: -0.468 local terms energy: -218.232007 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -62.775 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -637.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.525969 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.283 local terms energy: -206.892128 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -24.573 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -436.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.560765 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -129.694 Base-Backbone interact. energy: -2.562 local terms energy: -178.798233 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -448.987340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987340 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -142.584 Base-Backbone interact. energy: -1.421 local terms energy: -159.693298 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -279.069392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.069392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.069392 (E_RNA) where: Base-Base interactions energy: -131.135 where: short stacking energy: -88.546 Base-Backbone interact. energy: 0.762 local terms energy: -148.696387 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -6.315 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: 375 Temperature: 1.350000 Total energy: -269.896151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.896151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.896151 (E_RNA) where: Base-Base interactions energy: -136.088 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.587 local terms energy: -133.221336 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -769.506298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.506298 (E_RNA) where: Base-Base interactions energy: -522.081 where: short stacking energy: -244.595 Base-Backbone interact. energy: -0.114 local terms energy: -247.311187 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -38.887 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -764.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.832730 (E_RNA) where: Base-Base interactions energy: -545.706 where: short stacking energy: -242.712 Base-Backbone interact. energy: -0.011 local terms energy: -219.115048 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -751.849259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.849259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.849259 (E_RNA) where: Base-Base interactions energy: -504.482 where: short stacking energy: -229.334 Base-Backbone interact. energy: -0.830 local terms energy: -246.536493 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -704.193258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.193258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.193258 (E_RNA) where: Base-Base interactions energy: -486.614 where: short stacking energy: -204.467 Base-Backbone interact. energy: -1.154 local terms energy: -216.425156 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -687.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843139 (E_RNA) where: Base-Base interactions energy: -475.927 where: short stacking energy: -210.323 Base-Backbone interact. energy: 1.437 local terms energy: -213.353015 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -645.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.134642 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -194.957 Base-Backbone interact. energy: -0.743 local terms energy: -219.044087 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -52.039 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -460.100809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.100809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.100809 (E_RNA) where: Base-Base interactions energy: -268.537 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.317 local terms energy: -191.247351 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -39.817 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -442.547658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.547658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.547658 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -117.803 Base-Backbone interact. energy: -1.263 local terms energy: -185.353232 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -277.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.977256 (E_RNA) where: Base-Base interactions energy: -116.890 where: short stacking energy: -76.338 Base-Backbone interact. energy: -1.990 local terms energy: -159.096910 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -256.639328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.639328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.639328 (E_RNA) where: Base-Base interactions energy: -114.151 where: short stacking energy: -80.698 Base-Backbone interact. energy: 0.497 local terms energy: -142.984949 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -768.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.735997 (E_RNA) where: Base-Base interactions energy: -515.829 where: short stacking energy: -239.906 Base-Backbone interact. energy: -1.765 local terms energy: -251.142427 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -71.353 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -769.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036858 (E_RNA) where: Base-Base interactions energy: -512.275 where: short stacking energy: -258.121 Base-Backbone interact. energy: -0.077 local terms energy: -256.684966 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -733.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.292603 (E_RNA) where: Base-Base interactions energy: -486.469 where: short stacking energy: -227.592 Base-Backbone interact. energy: -1.650 local terms energy: -245.173787 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -692.468836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.468836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.468836 (E_RNA) where: Base-Base interactions energy: -462.105 where: short stacking energy: -209.279 Base-Backbone interact. energy: -0.108 local terms energy: -230.255149 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -715.329917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.329917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.329917 (E_RNA) where: Base-Base interactions energy: -495.016 where: short stacking energy: -205.584 Base-Backbone interact. energy: 0.407 local terms energy: -220.721341 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -59.224 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -639.094270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.094270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.094270 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -182.918 Base-Backbone interact. energy: -0.807 local terms energy: -207.419965 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -437.365013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.365013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.365013 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.589 local terms energy: -162.362769 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -21.138 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -401.980287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.980287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980287 (E_RNA) where: Base-Base interactions energy: -245.391 where: short stacking energy: -121.761 Base-Backbone interact. energy: 5.476 local terms energy: -162.065649 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -262.075677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.075677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.075677 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -73.957 Base-Backbone interact. energy: 0.466 local terms energy: -114.053861 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -258.850930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.850930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.850930 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -82.113 Base-Backbone interact. energy: 4.264 local terms energy: -111.303834 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: 6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -790.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.755920 (E_RNA) where: Base-Base interactions energy: -548.349 where: short stacking energy: -265.928 Base-Backbone interact. energy: 0.649 local terms energy: -243.056032 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -78.227 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -735.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.673002 (E_RNA) where: Base-Base interactions energy: -510.426 where: short stacking energy: -227.990 Base-Backbone interact. energy: -1.429 local terms energy: -223.817584 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -772.395780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.395780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.395780 (E_RNA) where: Base-Base interactions energy: -527.886 where: short stacking energy: -228.493 Base-Backbone interact. energy: -0.746 local terms energy: -243.763205 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -726.772604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.772604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.772604 (E_RNA) where: Base-Base interactions energy: -483.342 where: short stacking energy: -236.699 Base-Backbone interact. energy: -0.494 local terms energy: -242.936274 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -675.445886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.445886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.445886 (E_RNA) where: Base-Base interactions energy: -457.189 where: short stacking energy: -215.742 Base-Backbone interact. energy: 0.525 local terms energy: -218.782297 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -664.856335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.856335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.856335 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -204.149 Base-Backbone interact. energy: -1.595 local terms energy: -218.000632 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -461.019483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.019483 (E_RNA) where: Base-Base interactions energy: -280.898 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.503 local terms energy: -179.618183 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -418.571758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.571758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.571758 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -128.635 Base-Backbone interact. energy: -1.230 local terms energy: -184.754768 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -280.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.185679 (E_RNA) where: Base-Base interactions energy: -151.076 where: short stacking energy: -109.872 Base-Backbone interact. energy: 0.811 local terms energy: -129.921489 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -7.344 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -254.199657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.199657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.199657 (E_RNA) where: Base-Base interactions energy: -113.886 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.578 local terms energy: -139.735623 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -802.234440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.234440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.234440 (E_RNA) where: Base-Base interactions energy: -552.625 where: short stacking energy: -252.732 Base-Backbone interact. energy: 0.322 local terms energy: -249.931343 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -74.762 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -771.259746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.259746 (E_RNA) where: Base-Base interactions energy: -527.506 where: short stacking energy: -245.115 Base-Backbone interact. energy: -1.233 local terms energy: -242.520495 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -704.605918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.605918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.605918 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -213.976 Base-Backbone interact. energy: -0.324 local terms energy: -217.175253 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -64.678 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -666.992525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.992525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992525 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -222.043 Base-Backbone interact. energy: -0.339 local terms energy: -224.391772 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -69.356 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -694.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.167861 (E_RNA) where: Base-Base interactions energy: -458.651 where: short stacking energy: -219.872 Base-Backbone interact. energy: -0.427 local terms energy: -235.089968 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -641.732536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.732536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.732536 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -200.211 Base-Backbone interact. energy: 0.301 local terms energy: -208.705703 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -442.343173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.343173 (E_RNA) where: Base-Base interactions energy: -275.119 where: short stacking energy: -139.480 Base-Backbone interact. energy: 0.198 local terms energy: -167.421619 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -403.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.949496 (E_RNA) where: Base-Base interactions energy: -247.636 where: short stacking energy: -120.113 Base-Backbone interact. energy: -1.672 local terms energy: -154.642107 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -294.770942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.770942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.770942 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -86.754 Base-Backbone interact. energy: 1.971 local terms energy: -158.384962 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -243.023973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.023973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.023973 (E_RNA) where: Base-Base interactions energy: -125.768 where: short stacking energy: -85.130 Base-Backbone interact. energy: 1.200 local terms energy: -118.455554 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -785.637157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.637157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.637157 (E_RNA) where: Base-Base interactions energy: -540.172 where: short stacking energy: -258.850 Base-Backbone interact. energy: -1.102 local terms energy: -244.363761 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -764.345691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.345691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.345691 (E_RNA) where: Base-Base interactions energy: -523.537 where: short stacking energy: -245.886 Base-Backbone interact. energy: -0.424 local terms energy: -240.384984 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -66.244 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -696.601154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.601154 (E_RNA) where: Base-Base interactions energy: -464.913 where: short stacking energy: -213.791 Base-Backbone interact. energy: -0.586 local terms energy: -231.102410 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -67.936 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -716.558013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.558013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.558013 (E_RNA) where: Base-Base interactions energy: -469.699 where: short stacking energy: -204.334 Base-Backbone interact. energy: -2.095 local terms energy: -244.764444 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -696.322453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.322453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.322453 (E_RNA) where: Base-Base interactions energy: -465.483 where: short stacking energy: -199.620 Base-Backbone interact. energy: -0.276 local terms energy: -230.563172 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -625.052692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.052692 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -184.792 Base-Backbone interact. energy: 0.375 local terms energy: -215.460290 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -428.423673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.423673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.423673 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.027 local terms energy: -165.725542 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -40.632 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -380.809299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809299 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -109.185 Base-Backbone interact. energy: -1.756 local terms energy: -180.895157 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -271.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.477128 (E_RNA) where: Base-Base interactions energy: -146.975 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.821 local terms energy: -123.681926 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -7.057 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -263.415614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.415614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415614 (E_RNA) where: Base-Base interactions energy: -134.947 where: short stacking energy: -83.058 Base-Backbone interact. energy: 0.983 local terms energy: -129.451271 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 0.183 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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -796.164665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.164665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.164665 (E_RNA) where: Base-Base interactions energy: -544.514 where: short stacking energy: -262.931 Base-Backbone interact. energy: -0.071 local terms energy: -251.579733 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -76.478 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -759.960054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.960054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.960054 (E_RNA) where: Base-Base interactions energy: -525.405 where: short stacking energy: -258.171 Base-Backbone interact. energy: -0.545 local terms energy: -234.010319 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -72.877 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -679.198658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.198658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.198658 (E_RNA) where: Base-Base interactions energy: -466.070 where: short stacking energy: -219.471 Base-Backbone interact. energy: -1.662 local terms energy: -211.465775 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -710.776927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.776927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.776927 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -210.234 Base-Backbone interact. energy: -2.232 local terms energy: -229.348787 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -690.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.763158 (E_RNA) where: Base-Base interactions energy: -461.895 where: short stacking energy: -193.773 Base-Backbone interact. energy: -0.758 local terms energy: -228.110099 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -635.013865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.013865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.013865 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -188.408 Base-Backbone interact. energy: -2.345 local terms energy: -205.209660 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -54.433 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -491.946991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.946991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.946991 (E_RNA) where: Base-Base interactions energy: -307.869 where: short stacking energy: -160.210 Base-Backbone interact. energy: -2.598 local terms energy: -181.480106 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.218 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -290.255826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.255826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.255826 (E_RNA) where: Base-Base interactions energy: -153.862 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.497 local terms energy: -135.897186 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -378.528105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528105 (E_RNA) where: Base-Base interactions energy: -215.747 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.856 local terms energy: -161.925485 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -21.845 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -195.655104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655104 (E_RNA) where: Base-Base interactions energy: -78.148 where: short stacking energy: -74.711 Base-Backbone interact. energy: 1.198 local terms energy: -118.705145 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: 3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -797.011787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.011787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.011787 (E_RNA) where: Base-Base interactions energy: -545.136 where: short stacking energy: -240.165 Base-Backbone interact. energy: -0.806 local terms energy: -251.069962 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -777.249344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.249344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.249344 (E_RNA) where: Base-Base interactions energy: -533.726 where: short stacking energy: -246.214 Base-Backbone interact. energy: -0.431 local terms energy: -243.092510 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -743.034021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.034021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.034021 (E_RNA) where: Base-Base interactions energy: -512.767 where: short stacking energy: -232.619 Base-Backbone interact. energy: -0.146 local terms energy: -230.120867 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -658.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.425539 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -198.762 Base-Backbone interact. energy: 0.647 local terms energy: -215.778771 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -683.914585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.914585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.914585 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -197.826 Base-Backbone interact. energy: 0.173 local terms energy: -234.080431 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -613.089526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.089526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089526 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -203.482 Base-Backbone interact. energy: -0.461 local terms energy: -188.192656 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -467.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.955983 (E_RNA) where: Base-Base interactions energy: -277.138 where: short stacking energy: -123.425 Base-Backbone interact. energy: -1.904 local terms energy: -188.913805 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -295.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.027478 (E_RNA) where: Base-Base interactions energy: -121.372 where: short stacking energy: -88.416 Base-Backbone interact. energy: 0.590 local terms energy: -174.245156 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -406.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.891697 (E_RNA) where: Base-Base interactions energy: -243.301 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.813 local terms energy: -162.776810 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -212.320958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.320958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.320958 (E_RNA) where: Base-Base interactions energy: -70.004 where: short stacking energy: -62.464 Base-Backbone interact. energy: 1.909 local terms energy: -144.225877 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: 6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -793.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.660149 (E_RNA) where: Base-Base interactions energy: -535.105 where: short stacking energy: -250.171 Base-Backbone interact. energy: -0.636 local terms energy: -257.919437 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -761.285646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.285646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.285646 (E_RNA) where: Base-Base interactions energy: -527.639 where: short stacking energy: -250.720 Base-Backbone interact. energy: 0.239 local terms energy: -233.886080 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -723.450551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.450551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.450551 (E_RNA) where: Base-Base interactions energy: -495.792 where: short stacking energy: -216.796 Base-Backbone interact. energy: -1.175 local terms energy: -226.484324 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -64.322 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -700.796193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.796193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.796193 (E_RNA) where: Base-Base interactions energy: -459.830 where: short stacking energy: -217.606 Base-Backbone interact. energy: -0.684 local terms energy: -240.282270 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -629.704890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.704890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.704890 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -200.614 Base-Backbone interact. energy: 1.471 local terms energy: -210.784434 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -59.998 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -599.114307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114307 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.440 local terms energy: -188.071987 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -438.796184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.796184 (E_RNA) where: Base-Base interactions energy: -276.856 where: short stacking energy: -120.849 Base-Backbone interact. energy: -1.807 local terms energy: -160.133371 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -388.605841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.605841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.605841 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.100 local terms energy: -155.237587 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -263.101935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.101935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.101935 (E_RNA) where: Base-Base interactions energy: -131.821 where: short stacking energy: -69.654 Base-Backbone interact. energy: 1.039 local terms energy: -132.319491 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -200.319711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.319711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.319711 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -71.370 Base-Backbone interact. energy: -1.085 local terms energy: -123.317794 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -801.293483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.293483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.293483 (E_RNA) where: Base-Base interactions energy: -541.219 where: short stacking energy: -268.861 Base-Backbone interact. energy: 0.851 local terms energy: -260.925618 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -754.680806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.680806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.680806 (E_RNA) where: Base-Base interactions energy: -510.545 where: short stacking energy: -232.004 Base-Backbone interact. energy: -1.633 local terms energy: -242.502820 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -735.960621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.960621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.960621 (E_RNA) where: Base-Base interactions energy: -489.752 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.363 local terms energy: -245.845523 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -705.090668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.090668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.090668 (E_RNA) where: Base-Base interactions energy: -477.276 where: short stacking energy: -211.676 Base-Backbone interact. energy: -0.235 local terms energy: -227.579173 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -63.071 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -632.486947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.486947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.486947 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.807 local terms energy: -209.249643 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -622.219682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.219682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219682 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -197.824 Base-Backbone interact. energy: -1.025 local terms energy: -203.123710 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -450.574189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.574189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.574189 (E_RNA) where: Base-Base interactions energy: -271.473 where: short stacking energy: -145.587 Base-Backbone interact. energy: -1.201 local terms energy: -177.900296 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -33.610 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -394.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.730328 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -117.898 Base-Backbone interact. energy: 1.347 local terms energy: -144.917039 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -9.291 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -272.515287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.515287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.515287 (E_RNA) where: Base-Base interactions energy: -140.634 where: short stacking energy: -94.629 Base-Backbone interact. energy: -0.519 local terms energy: -131.361705 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -3.081 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -203.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.876991 (E_RNA) where: Base-Base interactions energy: -87.876 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.813 local terms energy: -115.188963 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -802.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.739053 (E_RNA) where: Base-Base interactions energy: -542.573 where: short stacking energy: -251.115 Base-Backbone interact. energy: -0.306 local terms energy: -259.859346 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -750.718722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.718722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.718722 (E_RNA) where: Base-Base interactions energy: -507.647 where: short stacking energy: -215.609 Base-Backbone interact. energy: -0.787 local terms energy: -242.284393 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -711.607690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.607690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.607690 (E_RNA) where: Base-Base interactions energy: -479.711 where: short stacking energy: -224.121 Base-Backbone interact. energy: -1.135 local terms energy: -230.762031 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -682.715741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.715741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.715741 (E_RNA) where: Base-Base interactions energy: -456.866 where: short stacking energy: -210.066 Base-Backbone interact. energy: -0.631 local terms energy: -225.218756 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -703.963976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.963976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.963976 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -226.825 Base-Backbone interact. energy: -0.210 local terms energy: -218.987679 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -637.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.656865 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -204.504 Base-Backbone interact. energy: 1.655 local terms energy: -212.332819 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -456.945545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.945545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945545 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.066 local terms energy: -167.880191 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -34.573 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -407.951256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.951256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.951256 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -118.672 Base-Backbone interact. energy: -1.028 local terms energy: -164.144409 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -269.967444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.967444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.967444 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -96.831 Base-Backbone interact. energy: 0.041 local terms energy: -120.522679 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -222.896240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.896240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.896240 (E_RNA) where: Base-Base interactions energy: -82.131 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.366 local terms energy: -140.400160 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -791.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.694215 (E_RNA) where: Base-Base interactions energy: -530.843 where: short stacking energy: -245.209 Base-Backbone interact. energy: -0.167 local terms energy: -260.685149 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -742.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.074285 (E_RNA) where: Base-Base interactions energy: -510.849 where: short stacking energy: -230.476 Base-Backbone interact. energy: -1.305 local terms energy: -229.920467 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -691.726723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.726723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.726723 (E_RNA) where: Base-Base interactions energy: -454.941 where: short stacking energy: -227.214 Base-Backbone interact. energy: -0.881 local terms energy: -235.904936 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -686.154560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.154560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.154560 (E_RNA) where: Base-Base interactions energy: -458.642 where: short stacking energy: -192.896 Base-Backbone interact. energy: -0.581 local terms energy: -226.931591 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -693.723435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.723435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.723435 (E_RNA) where: Base-Base interactions energy: -458.113 where: short stacking energy: -210.957 Base-Backbone interact. energy: -1.013 local terms energy: -234.597533 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -640.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.627820 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -208.777 Base-Backbone interact. energy: -1.400 local terms energy: -209.657231 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -51.920 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -459.251437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.251437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.251437 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.015 local terms energy: -169.988214 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -394.096984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.096984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.096984 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -118.077 Base-Backbone interact. energy: -2.293 local terms energy: -175.774676 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -260.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889781 (E_RNA) where: Base-Base interactions energy: -141.429 where: short stacking energy: -75.469 Base-Backbone interact. energy: -1.479 local terms energy: -117.982228 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -228.604319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.604319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.604319 (E_RNA) where: Base-Base interactions energy: -101.816 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.372 local terms energy: -126.417041 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -19.745 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -794.335548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.335548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.335548 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -260.007 Base-Backbone interact. energy: -0.018 local terms energy: -251.555096 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -78.402 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -752.697661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.697661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.697661 (E_RNA) where: Base-Base interactions energy: -510.797 where: short stacking energy: -230.203 Base-Backbone interact. energy: 0.100 local terms energy: -242.001132 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -68.324 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -687.356505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.356505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.356505 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -214.874 Base-Backbone interact. energy: -1.645 local terms energy: -234.713491 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -718.918096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.918096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.918096 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -228.399 Base-Backbone interact. energy: 3.574 local terms energy: -240.519634 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -676.911338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.911338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.911338 (E_RNA) where: Base-Base interactions energy: -457.430 where: short stacking energy: -200.630 Base-Backbone interact. energy: -1.071 local terms energy: -218.410302 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -57.096 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -625.667772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.667772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.667772 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -193.131 Base-Backbone interact. energy: -0.609 local terms energy: -217.046423 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -453.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.204183 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -151.840 Base-Backbone interact. energy: 1.124 local terms energy: -171.421702 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -391.783895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.783895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.783895 (E_RNA) where: Base-Base interactions energy: -228.885 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.553 local terms energy: -162.345784 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -238.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.825919 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.295 local terms energy: -133.163643 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -205.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801867 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -79.362 Base-Backbone interact. energy: 1.173 local terms energy: -124.589836 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -789.774083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.774083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.774083 (E_RNA) where: Base-Base interactions energy: -531.673 where: short stacking energy: -250.588 Base-Backbone interact. energy: -2.519 local terms energy: -255.581681 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -73.826 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -761.320500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.320500 (E_RNA) where: Base-Base interactions energy: -503.921 where: short stacking energy: -236.532 Base-Backbone interact. energy: -0.139 local terms energy: -257.261049 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -721.404934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.404934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404934 (E_RNA) where: Base-Base interactions energy: -487.042 where: short stacking energy: -218.703 Base-Backbone interact. energy: -0.722 local terms energy: -233.640929 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -67.194 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -675.322525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.322525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.322525 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -200.251 Base-Backbone interact. energy: -0.904 local terms energy: -228.239477 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -670.428343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.428343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.428343 (E_RNA) where: Base-Base interactions energy: -448.184 where: short stacking energy: -210.691 Base-Backbone interact. energy: -0.138 local terms energy: -222.105687 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -58.334 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -627.004089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.004089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.004089 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -197.216 Base-Backbone interact. energy: 0.032 local terms energy: -218.446024 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -412.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.724467 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.065 local terms energy: -163.093322 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -438.556591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.556591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556591 (E_RNA) where: Base-Base interactions energy: -272.556 where: short stacking energy: -137.308 Base-Backbone interact. energy: -2.066 local terms energy: -163.934661 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -19.868 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -219.277971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.277971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.277971 (E_RNA) where: Base-Base interactions energy: -79.286 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.969 local terms energy: -139.023208 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -201.462323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.462323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462323 (E_RNA) where: Base-Base interactions energy: -65.875 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.584 local terms energy: -135.003491 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -784.710342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.710342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.710342 (E_RNA) where: Base-Base interactions energy: -532.663 where: short stacking energy: -248.426 Base-Backbone interact. energy: -0.658 local terms energy: -251.389341 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -763.996026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.996026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.996026 (E_RNA) where: Base-Base interactions energy: -521.762 where: short stacking energy: -253.725 Base-Backbone interact. energy: -0.571 local terms energy: -241.662399 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -726.940190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.940190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.940190 (E_RNA) where: Base-Base interactions energy: -499.728 where: short stacking energy: -237.808 Base-Backbone interact. energy: -0.340 local terms energy: -226.872817 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -710.144318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.144318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.144318 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -220.358 Base-Backbone interact. energy: -0.013 local terms energy: -229.715499 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -657.119844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.119844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.119844 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -206.624 Base-Backbone interact. energy: -0.271 local terms energy: -212.408681 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -611.944068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.944068 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -197.799 Base-Backbone interact. energy: -1.581 local terms energy: -205.314902 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -418.450676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.450676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450676 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -125.963 Base-Backbone interact. energy: 1.446 local terms energy: -163.002253 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -20.757 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -492.501897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.501897 (E_RNA) where: Base-Base interactions energy: -306.035 where: short stacking energy: -155.475 Base-Backbone interact. energy: -2.046 local terms energy: -184.420337 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -235.921173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.921173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.921173 (E_RNA) where: Base-Base interactions energy: -107.670 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.144 local terms energy: -128.107653 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -1.020 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -202.019808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.019808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.019808 (E_RNA) where: Base-Base interactions energy: -82.235 where: short stacking energy: -66.320 Base-Backbone interact. energy: -2.440 local terms energy: -117.345002 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -791.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.551733 (E_RNA) where: Base-Base interactions energy: -544.736 where: short stacking energy: -253.582 Base-Backbone interact. energy: -0.475 local terms energy: -246.340905 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -72.893 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -763.020043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020043 (E_RNA) where: Base-Base interactions energy: -525.638 where: short stacking energy: -249.727 Base-Backbone interact. energy: -0.679 local terms energy: -236.703275 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -64.704 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -726.868638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.868638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.868638 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -216.574 Base-Backbone interact. energy: -1.175 local terms energy: -238.977354 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -730.940132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.940132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.940132 (E_RNA) where: Base-Base interactions energy: -493.855 where: short stacking energy: -222.451 Base-Backbone interact. energy: 0.102 local terms energy: -237.187394 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -39.146 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -659.209295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.209295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.209295 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -203.346 Base-Backbone interact. energy: -1.272 local terms energy: -232.462880 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -637.096450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.096450 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -198.429 Base-Backbone interact. energy: -1.639 local terms energy: -214.040295 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -29.358 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -475.891717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.891717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891717 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.163 local terms energy: -182.424468 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -30.094 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -385.571176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.571176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.571176 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -113.226 Base-Backbone interact. energy: -1.874 local terms energy: -167.361352 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -209.948693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948693 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -64.483 Base-Backbone interact. energy: 1.434 local terms energy: -129.136794 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -207.223997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.223997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.223997 (E_RNA) where: Base-Base interactions energy: -84.371 where: short stacking energy: -65.366 Base-Backbone interact. energy: 2.351 local terms energy: -125.204108 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -801.036690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.036690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.036690 (E_RNA) where: Base-Base interactions energy: -567.873 where: short stacking energy: -255.690 Base-Backbone interact. energy: -2.205 local terms energy: -230.958423 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -745.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482811 (E_RNA) where: Base-Base interactions energy: -492.216 where: short stacking energy: -246.102 Base-Backbone interact. energy: -0.839 local terms energy: -252.427086 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -750.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.118922 (E_RNA) where: Base-Base interactions energy: -504.323 where: short stacking energy: -238.779 Base-Backbone interact. energy: -0.358 local terms energy: -245.437639 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -698.916306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.916306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.916306 (E_RNA) where: Base-Base interactions energy: -461.044 where: short stacking energy: -212.483 Base-Backbone interact. energy: -0.127 local terms energy: -237.745960 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -61.641 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -656.907552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.907552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.907552 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -197.546 Base-Backbone interact. energy: -1.585 local terms energy: -220.460031 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -594.778722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778722 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -180.628 Base-Backbone interact. energy: -1.406 local terms energy: -191.793025 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -51.034 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -475.033831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.033831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.033831 (E_RNA) where: Base-Base interactions energy: -297.106 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.351 local terms energy: -177.576943 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -440.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144767 (E_RNA) where: Base-Base interactions energy: -259.874 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.942 local terms energy: -179.328877 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -27.844 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -221.271067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.271067 (E_RNA) where: Base-Base interactions energy: -85.900 where: short stacking energy: -75.399 Base-Backbone interact. energy: 0.255 local terms energy: -135.626459 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -216.230602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.230602 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.780 local terms energy: -122.914114 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 7.664 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -798.131042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.131042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.131042 (E_RNA) where: Base-Base interactions energy: -551.879 where: short stacking energy: -249.098 Base-Backbone interact. energy: -1.156 local terms energy: -245.096112 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -73.204 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -745.633912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.633912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.633912 (E_RNA) where: Base-Base interactions energy: -514.005 where: short stacking energy: -236.376 Base-Backbone interact. energy: -0.104 local terms energy: -231.525448 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -720.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.224126 (E_RNA) where: Base-Base interactions energy: -484.286 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.431 local terms energy: -235.507098 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -687.738271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.738271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.738271 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -204.703 Base-Backbone interact. energy: 4.331 local terms energy: -220.279549 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -58.985 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -670.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.913286 (E_RNA) where: Base-Base interactions energy: -453.653 where: short stacking energy: -218.343 Base-Backbone interact. energy: -1.536 local terms energy: -215.723932 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -60.285 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -616.524226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524226 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -183.959 Base-Backbone interact. energy: 0.384 local terms energy: -187.877912 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -473.333319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333319 (E_RNA) where: Base-Base interactions energy: -305.091 where: short stacking energy: -140.199 Base-Backbone interact. energy: -2.994 local terms energy: -165.248483 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -483.408683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.408683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.408683 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -130.367 Base-Backbone interact. energy: 3.124 local terms energy: -183.588022 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -234.585816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585816 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -60.910 Base-Backbone interact. energy: -1.954 local terms energy: -134.012125 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -217.952443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.952443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952443 (E_RNA) where: Base-Base interactions energy: -81.993 where: short stacking energy: -65.177 Base-Backbone interact. energy: 0.509 local terms energy: -136.468215 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -803.494418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.494418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.494418 (E_RNA) where: Base-Base interactions energy: -558.675 where: short stacking energy: -258.705 Base-Backbone interact. energy: -1.117 local terms energy: -243.701776 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -746.634055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.634055 (E_RNA) where: Base-Base interactions energy: -506.174 where: short stacking energy: -234.367 Base-Backbone interact. energy: -0.948 local terms energy: -239.512630 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -727.317319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.317319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.317319 (E_RNA) where: Base-Base interactions energy: -484.144 where: short stacking energy: -213.461 Base-Backbone interact. energy: -1.991 local terms energy: -241.182476 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -677.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.149685 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -208.130 Base-Backbone interact. energy: -1.257 local terms energy: -232.509553 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -36.447 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -678.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.077006 (E_RNA) where: Base-Base interactions energy: -460.319 where: short stacking energy: -219.323 Base-Backbone interact. energy: -0.978 local terms energy: -216.779430 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -62.379 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -593.507950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507950 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -176.491 Base-Backbone interact. energy: -1.459 local terms energy: -213.662435 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -460.460164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.460164 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -143.656 Base-Backbone interact. energy: 3.445 local terms energy: -190.225150 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -34.328 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -448.178601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.178601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.178601 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -139.875 Base-Backbone interact. energy: 0.429 local terms energy: -172.278217 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -221.704319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.704319 (E_RNA) where: Base-Base interactions energy: -93.797 where: short stacking energy: -67.155 Base-Backbone interact. energy: 0.326 local terms energy: -128.233058 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: 3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -191.117096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.117096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.117096 (E_RNA) where: Base-Base interactions energy: -72.156 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.507 local terms energy: -118.454328 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -803.771415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.771415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.771415 (E_RNA) where: Base-Base interactions energy: -540.226 where: short stacking energy: -248.577 Base-Backbone interact. energy: -1.021 local terms energy: -262.524264 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -732.820852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.820852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.820852 (E_RNA) where: Base-Base interactions energy: -505.597 where: short stacking energy: -237.869 Base-Backbone interact. energy: -0.310 local terms energy: -226.914269 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -61.242 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -749.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.223275 (E_RNA) where: Base-Base interactions energy: -508.924 where: short stacking energy: -233.295 Base-Backbone interact. energy: -1.387 local terms energy: -238.911823 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -661.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.455248 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -206.365 Base-Backbone interact. energy: -0.837 local terms energy: -222.699407 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -57.174 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -689.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.903848 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.284 local terms energy: -236.378328 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -610.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.301122 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -177.045 Base-Backbone interact. energy: 1.799 local terms energy: -205.846954 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -501.467554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.467554 (E_RNA) where: Base-Base interactions energy: -321.977 where: short stacking energy: -158.382 Base-Backbone interact. energy: -1.098 local terms energy: -178.392741 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -34.278 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -451.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.840522 (E_RNA) where: Base-Base interactions energy: -292.275 where: short stacking energy: -144.924 Base-Backbone interact. energy: 3.135 local terms energy: -162.700360 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -216.316891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316891 (E_RNA) where: Base-Base interactions energy: -76.587 where: short stacking energy: -73.592 Base-Backbone interact. energy: -0.727 local terms energy: -139.003209 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -7.466 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -210.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.428717 (E_RNA) where: Base-Base interactions energy: -69.781 where: short stacking energy: -64.609 Base-Backbone interact. energy: -1.613 local terms energy: -139.034175 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -799.297526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.297526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.297526 (E_RNA) where: Base-Base interactions energy: -550.545 where: short stacking energy: -261.721 Base-Backbone interact. energy: -1.035 local terms energy: -247.717875 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -754.222599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.222599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.222599 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -234.833 Base-Backbone interact. energy: -0.248 local terms energy: -232.986640 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -63.940 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -735.045276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.045276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.045276 (E_RNA) where: Base-Base interactions energy: -495.456 where: short stacking energy: -214.874 Base-Backbone interact. energy: -0.050 local terms energy: -239.538792 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -706.755603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.755603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.755603 (E_RNA) where: Base-Base interactions energy: -472.156 where: short stacking energy: -223.920 Base-Backbone interact. energy: -1.156 local terms energy: -233.443908 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -62.974 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -659.705351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.705351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.705351 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -201.567 Base-Backbone interact. energy: -1.685 local terms energy: -232.601202 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -53.673 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -624.444498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.444498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.444498 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -193.240 Base-Backbone interact. energy: 3.009 local terms energy: -207.152319 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -55.411 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -476.963487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.963487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.963487 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.097 local terms energy: -176.734053 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -30.804 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -409.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.978387 (E_RNA) where: Base-Base interactions energy: -242.406 where: short stacking energy: -121.020 Base-Backbone interact. energy: -1.118 local terms energy: -166.453790 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -210.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.347790 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -73.096 Base-Backbone interact. energy: -0.421 local terms energy: -132.258646 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -11.723 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -195.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.421148 (E_RNA) where: Base-Base interactions energy: -71.177 where: short stacking energy: -65.817 Base-Backbone interact. energy: -1.637 local terms energy: -122.606361 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: 7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -804.584746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.584746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.584746 (E_RNA) where: Base-Base interactions energy: -557.636 where: short stacking energy: -259.706 Base-Backbone interact. energy: -0.709 local terms energy: -246.239849 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -72.285 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -737.116846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.116846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.116846 (E_RNA) where: Base-Base interactions energy: -512.402 where: short stacking energy: -227.241 Base-Backbone interact. energy: -0.129 local terms energy: -224.585771 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -720.210124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.210124 (E_RNA) where: Base-Base interactions energy: -490.061 where: short stacking energy: -228.511 Base-Backbone interact. energy: -0.368 local terms energy: -229.780922 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -64.574 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: 396 Temperature: 1.050000 Total energy: -721.834860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.834860 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -218.018 Base-Backbone interact. energy: -0.738 local terms energy: -240.144782 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -35.280 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -657.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.847926 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -197.611 Base-Backbone interact. energy: -1.071 local terms energy: -208.714288 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -612.729357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.729357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.729357 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -192.205 Base-Backbone interact. energy: 0.095 local terms energy: -201.425324 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.735 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -484.911431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.911431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.911431 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.793 local terms energy: -181.515375 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -403.450618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.450618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.450618 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -111.853 Base-Backbone interact. energy: -1.836 local terms energy: -160.398737 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -263.532882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.532882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.532882 (E_RNA) where: Base-Base interactions energy: -103.000 where: short stacking energy: -74.473 Base-Backbone interact. energy: -1.149 local terms energy: -159.383644 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -208.019865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.019865 (E_RNA) where: Base-Base interactions energy: -82.306 where: short stacking energy: -80.297 Base-Backbone interact. energy: 0.125 local terms energy: -125.838214 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -6.118 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -797.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.459061 (E_RNA) where: Base-Base interactions energy: -535.360 where: short stacking energy: -257.428 Base-Backbone interact. energy: -1.228 local terms energy: -260.870925 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -80.394 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -752.348893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.348893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.348893 (E_RNA) where: Base-Base interactions energy: -506.001 where: short stacking energy: -212.307 Base-Backbone interact. energy: -1.390 local terms energy: -244.958037 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -718.818287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.818287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.818287 (E_RNA) where: Base-Base interactions energy: -485.812 where: short stacking energy: -226.342 Base-Backbone interact. energy: -0.020 local terms energy: -232.986088 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -646.190874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.190874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.190874 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -182.879 Base-Backbone interact. energy: -1.789 local terms energy: -208.365346 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -30.635 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -726.675576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.675576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.675576 (E_RNA) where: Base-Base interactions energy: -501.171 where: short stacking energy: -223.165 Base-Backbone interact. energy: -1.438 local terms energy: -224.066781 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -70.879 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -604.766628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766628 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.641 local terms energy: -201.787053 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -485.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.471162 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -141.419 Base-Backbone interact. energy: -1.320 local terms energy: -185.659530 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -409.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.783198 (E_RNA) where: Base-Base interactions energy: -244.948 where: short stacking energy: -119.175 Base-Backbone interact. energy: 2.174 local terms energy: -167.009206 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -237.932612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932612 (E_RNA) where: Base-Base interactions energy: -110.877 where: short stacking energy: -59.528 Base-Backbone interact. energy: 1.392 local terms energy: -128.448104 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: 8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -202.334086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334086 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.625 local terms energy: -129.034391 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -801.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.346725 (E_RNA) where: Base-Base interactions energy: -545.365 where: short stacking energy: -253.266 Base-Backbone interact. energy: -0.257 local terms energy: -255.725021 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -74.615 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: 398 Temperature: 0.950000 Total energy: -761.411377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.411377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.411377 (E_RNA) where: Base-Base interactions energy: -512.960 where: short stacking energy: -234.761 Base-Backbone interact. energy: -0.116 local terms energy: -248.335532 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -705.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.571190 (E_RNA) where: Base-Base interactions energy: -467.663 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.732 local terms energy: -236.175846 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -636.153687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.153687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.153687 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -190.910 Base-Backbone interact. energy: -1.520 local terms energy: -212.731349 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -37.750 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -724.808257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.808257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.808257 (E_RNA) where: Base-Base interactions energy: -497.026 where: short stacking energy: -231.500 Base-Backbone interact. energy: 0.559 local terms energy: -228.340944 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -607.785754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785754 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -191.302 Base-Backbone interact. energy: -1.861 local terms energy: -196.206594 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -466.796125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796125 (E_RNA) where: Base-Base interactions energy: -296.518 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.130 local terms energy: -170.147471 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -31.083 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -378.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754932 (E_RNA) where: Base-Base interactions energy: -219.767 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.979 local terms energy: -158.008777 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -255.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752102 (E_RNA) where: Base-Base interactions energy: -105.833 where: short stacking energy: -77.459 Base-Backbone interact. energy: 1.099 local terms energy: -151.018581 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -9.423 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: 398 Temperature: 1.350000 Total energy: -196.390206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.390206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390206 (E_RNA) where: Base-Base interactions energy: -80.396 where: short stacking energy: -78.563 Base-Backbone interact. energy: -1.193 local terms energy: -114.800842 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: 7.349 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -793.847327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.847327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.847327 (E_RNA) where: Base-Base interactions energy: -532.641 where: short stacking energy: -259.842 Base-Backbone interact. energy: -0.447 local terms energy: -260.759467 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -751.500900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.500900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.500900 (E_RNA) where: Base-Base interactions energy: -504.123 where: short stacking energy: -244.576 Base-Backbone interact. energy: -0.813 local terms energy: -246.565262 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -729.571625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.571625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.571625 (E_RNA) where: Base-Base interactions energy: -495.323 where: short stacking energy: -230.403 Base-Backbone interact. energy: -0.165 local terms energy: -234.083766 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -762.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.791789 (E_RNA) where: Base-Base interactions energy: -522.730 where: short stacking energy: -238.426 Base-Backbone interact. energy: -0.504 local terms energy: -239.558482 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -634.137962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.137962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.137962 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -196.018 Base-Backbone interact. energy: -1.452 local terms energy: -204.045616 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -623.835216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.835216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.835216 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -194.925 Base-Backbone interact. energy: -0.488 local terms energy: -200.386894 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -513.529358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529358 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.427 local terms energy: -186.857957 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -46.563 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -389.295629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.295629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295629 (E_RNA) where: Base-Base interactions energy: -221.651 where: short stacking energy: -109.858 Base-Backbone interact. energy: -1.792 local terms energy: -165.851824 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -253.849451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.849451 (E_RNA) where: Base-Base interactions energy: -124.910 where: short stacking energy: -86.624 Base-Backbone interact. energy: 0.094 local terms energy: -129.033150 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -208.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.266860 (E_RNA) where: Base-Base interactions energy: -78.344 where: short stacking energy: -72.433 Base-Backbone interact. energy: 0.356 local terms energy: -130.278334 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -799.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.774399 (E_RNA) where: Base-Base interactions energy: -548.606 where: short stacking energy: -249.545 Base-Backbone interact. energy: -0.993 local terms energy: -250.174990 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -76.235 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -754.950895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.950895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.950895 (E_RNA) where: Base-Base interactions energy: -511.727 where: short stacking energy: -228.244 Base-Backbone interact. energy: -0.322 local terms energy: -242.901697 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -69.562 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -756.017532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.017532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.017532 (E_RNA) where: Base-Base interactions energy: -534.881 where: short stacking energy: -230.404 Base-Backbone interact. energy: -1.562 local terms energy: -219.574473 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -722.017761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.017761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.017761 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -230.085 Base-Backbone interact. energy: 0.824 local terms energy: -222.957928 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -70.753 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -613.170356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.170356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170356 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -187.552 Base-Backbone interact. energy: -0.627 local terms energy: -208.711070 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -628.372840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.372840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.372840 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -186.868 Base-Backbone interact. energy: -2.714 local terms energy: -211.717770 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -28.080 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -465.134342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.134342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.134342 (E_RNA) where: Base-Base interactions energy: -287.218 where: short stacking energy: -141.810 Base-Backbone interact. energy: -2.634 local terms energy: -175.282591 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -36.113 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -411.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.213442 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.520 local terms energy: -177.317572 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -213.442840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.442840 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -62.881 Base-Backbone interact. energy: -1.164 local terms energy: -139.562975 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: 7.039 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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -211.655617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.655617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.655617 (E_RNA) where: Base-Base interactions energy: -80.592 where: short stacking energy: -71.535 Base-Backbone interact. energy: 0.041 local terms energy: -131.104017 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 4.896 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -795.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.776156 (E_RNA) where: Base-Base interactions energy: -541.529 where: short stacking energy: -255.019 Base-Backbone interact. energy: -0.434 local terms energy: -253.812362 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -71.284 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -787.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.562127 (E_RNA) where: Base-Base interactions energy: -546.491 where: short stacking energy: -238.581 Base-Backbone interact. energy: -0.525 local terms energy: -240.546690 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -728.613430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.613430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.613430 (E_RNA) where: Base-Base interactions energy: -493.177 where: short stacking energy: -215.360 Base-Backbone interact. energy: -0.663 local terms energy: -234.772928 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -724.575460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.575460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.575460 (E_RNA) where: Base-Base interactions energy: -487.289 where: short stacking energy: -226.186 Base-Backbone interact. energy: -1.348 local terms energy: -235.939043 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -650.441046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.441046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.441046 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -206.500 Base-Backbone interact. energy: 0.185 local terms energy: -213.285913 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.513 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -610.178428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.178428 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.809 local terms energy: -189.326004 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -43.040 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: 401 Temperature: 1.200000 Total energy: -466.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.274203 (E_RNA) where: Base-Base interactions energy: -293.363 where: short stacking energy: -151.499 Base-Backbone interact. energy: 1.015 local terms energy: -173.926313 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -434.993353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.993353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.993353 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.618 local terms energy: -177.120615 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -220.682027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.682027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.682027 (E_RNA) where: Base-Base interactions energy: -68.509 where: short stacking energy: -64.287 Base-Backbone interact. energy: 0.423 local terms energy: -152.595569 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -8.539 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -217.417908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.417908 (E_RNA) where: Base-Base interactions energy: -95.426 where: short stacking energy: -67.713 Base-Backbone interact. energy: 0.449 local terms energy: -122.440728 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -797.890520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.890520 (E_RNA) where: Base-Base interactions energy: -533.965 where: short stacking energy: -242.432 Base-Backbone interact. energy: -0.112 local terms energy: -263.813607 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -776.423588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.423588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.423588 (E_RNA) where: Base-Base interactions energy: -535.200 where: short stacking energy: -230.445 Base-Backbone interact. energy: -1.505 local terms energy: -239.718300 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -756.451305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.451305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.451305 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -222.814 Base-Backbone interact. energy: 1.355 local terms energy: -233.992794 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -33.749 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -721.384562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.384562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.384562 (E_RNA) where: Base-Base interactions energy: -486.590 where: short stacking energy: -226.497 Base-Backbone interact. energy: -0.163 local terms energy: -234.631432 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.571 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -656.073128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.073128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.073128 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -197.479 Base-Backbone interact. energy: 0.665 local terms energy: -207.406603 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -26.085 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -614.383161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383161 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -177.634 Base-Backbone interact. energy: 0.971 local terms energy: -205.020030 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -47.292 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -458.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.628453 (E_RNA) where: Base-Base interactions energy: -270.404 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.383 local terms energy: -187.841241 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -389.393124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393124 (E_RNA) where: Base-Base interactions energy: -217.782 where: short stacking energy: -112.602 Base-Backbone interact. energy: 1.318 local terms energy: -172.928345 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -258.736921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736921 (E_RNA) where: Base-Base interactions energy: -123.780 where: short stacking energy: -71.099 Base-Backbone interact. energy: 1.532 local terms energy: -136.489515 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -236.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.690893 (E_RNA) where: Base-Base interactions energy: -102.660 where: short stacking energy: -78.529 Base-Backbone interact. energy: 0.256 local terms energy: -134.287002 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.751 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -794.340661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.340661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.340661 (E_RNA) where: Base-Base interactions energy: -548.570 where: short stacking energy: -240.800 Base-Backbone interact. energy: -1.061 local terms energy: -244.708916 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -70.557 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -792.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.159378 (E_RNA) where: Base-Base interactions energy: -547.961 where: short stacking energy: -246.845 Base-Backbone interact. energy: -1.012 local terms energy: -243.187062 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -713.559946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.559946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.559946 (E_RNA) where: Base-Base interactions energy: -475.962 where: short stacking energy: -213.265 Base-Backbone interact. energy: -0.441 local terms energy: -237.156884 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -675.019652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.019652 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -213.628 Base-Backbone interact. energy: -3.464 local terms energy: -204.350602 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -678.017179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.017179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.017179 (E_RNA) where: Base-Base interactions energy: -475.581 where: short stacking energy: -239.021 Base-Backbone interact. energy: -0.538 local terms energy: -201.897730 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -634.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.594282 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -193.318 Base-Backbone interact. energy: -1.288 local terms energy: -212.717020 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -504.824526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.824526 (E_RNA) where: Base-Base interactions energy: -313.092 where: short stacking energy: -156.954 Base-Backbone interact. energy: 1.543 local terms energy: -193.276357 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -428.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.973261 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -136.587 Base-Backbone interact. energy: 1.362 local terms energy: -176.875284 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -284.965861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.965861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.965861 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -79.351 Base-Backbone interact. energy: 0.290 local terms energy: -148.296856 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -207.930881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.930881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.930881 (E_RNA) where: Base-Base interactions energy: -90.654 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.310 local terms energy: -116.967284 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 3.099 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -781.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.673287 (E_RNA) where: Base-Base interactions energy: -534.596 where: short stacking energy: -243.559 Base-Backbone interact. energy: -0.488 local terms energy: -246.589960 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -72.322 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -786.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.035863 (E_RNA) where: Base-Base interactions energy: -544.065 where: short stacking energy: -243.142 Base-Backbone interact. energy: -0.533 local terms energy: -241.437250 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -31.133 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -717.178373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.178373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.178373 (E_RNA) where: Base-Base interactions energy: -478.882 where: short stacking energy: -215.338 Base-Backbone interact. energy: -0.601 local terms energy: -237.695658 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -71.490 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -677.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.468236 (E_RNA) where: Base-Base interactions energy: -475.534 where: short stacking energy: -213.289 Base-Backbone interact. energy: -0.815 local terms energy: -201.119195 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -59.296 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -692.310400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.310400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.310400 (E_RNA) where: Base-Base interactions energy: -465.638 where: short stacking energy: -222.189 Base-Backbone interact. energy: -0.719 local terms energy: -225.953447 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -621.123461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.123461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.123461 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -178.904 Base-Backbone interact. energy: -1.247 local terms energy: -216.153291 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -454.105771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105771 (E_RNA) where: Base-Base interactions energy: -275.547 where: short stacking energy: -121.056 Base-Backbone interact. energy: -3.919 local terms energy: -174.639384 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -442.262613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.262613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.262613 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -135.367 Base-Backbone interact. energy: 5.168 local terms energy: -157.576325 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -272.719697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719697 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.469 local terms energy: -131.623961 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -252.974273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.974273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.974273 (E_RNA) where: Base-Base interactions energy: -131.868 where: short stacking energy: -85.751 Base-Backbone interact. energy: 2.581 local terms energy: -123.688263 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -7.072 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -799.682644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.682644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.682644 (E_RNA) where: Base-Base interactions energy: -534.905 where: short stacking energy: -255.708 Base-Backbone interact. energy: -1.351 local terms energy: -263.426293 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -80.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -763.455812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.455812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.455812 (E_RNA) where: Base-Base interactions energy: -525.539 where: short stacking energy: -238.755 Base-Backbone interact. energy: -1.063 local terms energy: -236.852859 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -66.117 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: 405 Temperature: 1.000000 Total energy: -746.445379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.445379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.445379 (E_RNA) where: Base-Base interactions energy: -499.874 where: short stacking energy: -234.928 Base-Backbone interact. energy: -0.812 local terms energy: -245.759698 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -70.393 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -728.282047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.282047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.282047 (E_RNA) where: Base-Base interactions energy: -489.153 where: short stacking energy: -233.743 Base-Backbone interact. energy: -1.014 local terms energy: -238.115361 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -73.695 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -657.388448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.388448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.388448 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -208.538 Base-Backbone interact. energy: -0.631 local terms energy: -224.542605 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -623.798566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.798566 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -185.082 Base-Backbone interact. energy: 0.435 local terms energy: -203.096138 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -49.087 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -437.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.990603 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -139.419 Base-Backbone interact. energy: 0.333 local terms energy: -172.810118 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -450.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193151 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.207 local terms energy: -165.061920 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -278.569418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.569418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.569418 (E_RNA) where: Base-Base interactions energy: -132.366 where: short stacking energy: -90.941 Base-Backbone interact. energy: 3.507 local terms energy: -149.710111 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -4.039 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -246.889233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.889233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.889233 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -56.971 Base-Backbone interact. energy: 1.611 local terms energy: -132.269752 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: 8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -805.089288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.089288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.089288 (E_RNA) where: Base-Base interactions energy: -547.734 where: short stacking energy: -249.332 Base-Backbone interact. energy: -0.682 local terms energy: -256.673438 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -783.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.785701 (E_RNA) where: Base-Base interactions energy: -532.637 where: short stacking energy: -233.228 Base-Backbone interact. energy: -0.151 local terms energy: -250.997639 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -730.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.082386 (E_RNA) where: Base-Base interactions energy: -502.387 where: short stacking energy: -236.431 Base-Backbone interact. energy: -1.059 local terms energy: -226.636489 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -720.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.323366 (E_RNA) where: Base-Base interactions energy: -487.035 where: short stacking energy: -231.992 Base-Backbone interact. energy: 0.123 local terms energy: -233.412031 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -619.049308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.049308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.049308 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -187.255 Base-Backbone interact. energy: -1.039 local terms energy: -207.069366 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -656.218222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.218222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.218222 (E_RNA) where: Base-Base interactions energy: -452.305 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.394 local terms energy: -203.519054 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -445.331430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.331430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.331430 (E_RNA) where: Base-Base interactions energy: -282.918 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.224 local terms energy: -162.189239 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -444.648290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.648290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648290 (E_RNA) where: Base-Base interactions energy: -270.562 where: short stacking energy: -128.725 Base-Backbone interact. energy: 0.667 local terms energy: -174.753651 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -257.497159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.497159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.497159 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.494 local terms energy: -135.749388 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -266.460322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.460322 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -79.249 Base-Backbone interact. energy: -1.428 local terms energy: -144.482371 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -803.751416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.751416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.751416 (E_RNA) where: Base-Base interactions energy: -541.720 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.536 local terms energy: -261.494581 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -81.985 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -777.553459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.553459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.553459 (E_RNA) where: Base-Base interactions energy: -540.565 where: short stacking energy: -245.212 Base-Backbone interact. energy: -1.051 local terms energy: -235.937719 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -761.156461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.156461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.156461 (E_RNA) where: Base-Base interactions energy: -512.273 where: short stacking energy: -244.697 Base-Backbone interact. energy: -0.088 local terms energy: -248.795564 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -74.164 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -700.040066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.040066 (E_RNA) where: Base-Base interactions energy: -473.402 where: short stacking energy: -218.196 Base-Backbone interact. energy: 0.275 local terms energy: -226.912960 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -56.463 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -664.665594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.665594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.665594 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -202.942 Base-Backbone interact. energy: -1.345 local terms energy: -218.149759 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -650.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.999229 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -204.149 Base-Backbone interact. energy: -0.171 local terms energy: -222.472304 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -425.135649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.135649 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.859 local terms energy: -166.603964 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -477.086230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.086230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.086230 (E_RNA) where: Base-Base interactions energy: -311.907 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.767 local terms energy: -164.412100 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -244.380345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.380345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380345 (E_RNA) where: Base-Base interactions energy: -123.407 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.640 local terms energy: -120.333958 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -277.876308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876308 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -88.586 Base-Backbone interact. energy: 1.541 local terms energy: -141.339443 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -8.380 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -807.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.771121 (E_RNA) where: Base-Base interactions energy: -561.239 where: short stacking energy: -251.000 Base-Backbone interact. energy: -0.490 local terms energy: -246.041456 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -795.513263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.513263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.513263 (E_RNA) where: Base-Base interactions energy: -539.742 where: short stacking energy: -240.094 Base-Backbone interact. energy: -2.979 local terms energy: -252.792717 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -74.117 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -717.102149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.102149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.102149 (E_RNA) where: Base-Base interactions energy: -470.190 where: short stacking energy: -212.512 Base-Backbone interact. energy: -2.278 local terms energy: -244.634024 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -709.593303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.593303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.593303 (E_RNA) where: Base-Base interactions energy: -476.531 where: short stacking energy: -227.060 Base-Backbone interact. energy: -2.417 local terms energy: -230.645583 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -66.761 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -662.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544417 (E_RNA) where: Base-Base interactions energy: -455.073 where: short stacking energy: -200.834 Base-Backbone interact. energy: -0.768 local terms energy: -206.703589 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -628.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.244118 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -201.416 Base-Backbone interact. energy: -0.132 local terms energy: -192.198630 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -508.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765096 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.785 local terms energy: -185.041250 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -28.000 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -404.024333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024333 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.255 local terms energy: -148.405339 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -272.927737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927737 (E_RNA) where: Base-Base interactions energy: -132.174 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.737 local terms energy: -140.017580 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -253.778508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.778508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778508 (E_RNA) where: Base-Base interactions energy: -120.012 where: short stacking energy: -79.462 Base-Backbone interact. energy: -1.026 local terms energy: -132.740685 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -2.750 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -809.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.398082 (E_RNA) where: Base-Base interactions energy: -561.419 where: short stacking energy: -245.616 Base-Backbone interact. energy: -0.280 local terms energy: -247.698452 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -75.286 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -795.794455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.794455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.794455 (E_RNA) where: Base-Base interactions energy: -540.407 where: short stacking energy: -242.184 Base-Backbone interact. energy: -0.518 local terms energy: -254.869129 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -712.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.268293 (E_RNA) where: Base-Base interactions energy: -468.215 where: short stacking energy: -221.205 Base-Backbone interact. energy: 0.627 local terms energy: -244.680198 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -680.272014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.272014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.272014 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -222.647 Base-Backbone interact. energy: 2.292 local terms energy: -231.983591 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -689.051976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.051976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.051976 (E_RNA) where: Base-Base interactions energy: -473.567 where: short stacking energy: -215.779 Base-Backbone interact. energy: -0.632 local terms energy: -214.852670 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -650.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.017901 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -197.591 Base-Backbone interact. energy: -0.661 local terms energy: -220.392920 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -512.355415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.355415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.355415 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -168.879 Base-Backbone interact. energy: -1.963 local terms energy: -197.334692 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -375.141295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.141295 (E_RNA) where: Base-Base interactions energy: -224.744 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.747 local terms energy: -149.650771 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -279.864452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864452 (E_RNA) where: Base-Base interactions energy: -126.585 where: short stacking energy: -87.569 Base-Backbone interact. energy: 0.244 local terms energy: -153.523494 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -261.179092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.179092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.179092 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -81.411 Base-Backbone interact. energy: 0.143 local terms energy: -132.146529 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -792.306349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.306349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.306349 (E_RNA) where: Base-Base interactions energy: -551.873 where: short stacking energy: -252.354 Base-Backbone interact. energy: -0.445 local terms energy: -239.988230 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -772.372061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.372061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.372061 (E_RNA) where: Base-Base interactions energy: -520.188 where: short stacking energy: -239.277 Base-Backbone interact. energy: -0.007 local terms energy: -252.176966 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -72.241 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -728.632367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.632367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.632367 (E_RNA) where: Base-Base interactions energy: -494.973 where: short stacking energy: -221.161 Base-Backbone interact. energy: -0.554 local terms energy: -233.105658 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -677.171764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.171764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.171764 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -210.682 Base-Backbone interact. energy: -0.893 local terms energy: -228.157122 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -678.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.798107 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -220.876 Base-Backbone interact. energy: -2.172 local terms energy: -211.045673 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -624.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010237 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.558 local terms energy: -202.161808 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -474.038645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.038645 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -157.149 Base-Backbone interact. energy: -1.855 local terms energy: -167.631251 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -34.699 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -358.879143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.879143 (E_RNA) where: Base-Base interactions energy: -198.913 where: short stacking energy: -108.479 Base-Backbone interact. energy: 1.794 local terms energy: -161.759880 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -304.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898033 (E_RNA) where: Base-Base interactions energy: -156.812 where: short stacking energy: -103.778 Base-Backbone interact. energy: -2.085 local terms energy: -146.001663 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -221.783267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.783267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.783267 (E_RNA) where: Base-Base interactions energy: -107.530 where: short stacking energy: -80.240 Base-Backbone interact. energy: -0.308 local terms energy: -113.944474 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: 5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -809.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.589867 (E_RNA) where: Base-Base interactions energy: -557.190 where: short stacking energy: -257.795 Base-Backbone interact. energy: -0.552 local terms energy: -251.848001 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -74.641 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -785.816978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.816978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.816978 (E_RNA) where: Base-Base interactions energy: -533.715 where: short stacking energy: -244.415 Base-Backbone interact. energy: 0.420 local terms energy: -252.522456 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -79.017 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -712.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.855592 (E_RNA) where: Base-Base interactions energy: -459.074 where: short stacking energy: -213.574 Base-Backbone interact. energy: -1.959 local terms energy: -251.823108 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -686.859536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.859536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.859536 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -225.192 Base-Backbone interact. energy: -0.503 local terms energy: -218.552021 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -63.754 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -680.126765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.126765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.126765 (E_RNA) where: Base-Base interactions energy: -462.245 where: short stacking energy: -204.100 Base-Backbone interact. energy: 0.007 local terms energy: -217.889280 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -59.839 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -625.795114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.795114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.795114 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -186.652 Base-Backbone interact. energy: -1.394 local terms energy: -209.303772 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -29.028 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -526.237677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237677 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -143.246 Base-Backbone interact. energy: 1.656 local terms energy: -183.270261 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -276.817436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.817436 (E_RNA) where: Base-Base interactions energy: -146.969 where: short stacking energy: -90.092 Base-Backbone interact. energy: 5.388 local terms energy: -135.236125 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -357.511197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.511197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.511197 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -106.166 Base-Backbone interact. energy: 1.135 local terms energy: -150.151308 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -196.485536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.485536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.485536 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.471 local terms energy: -128.713931 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -6.257 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -795.274639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.274639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.274639 (E_RNA) where: Base-Base interactions energy: -542.736 where: short stacking energy: -237.273 Base-Backbone interact. energy: -2.481 local terms energy: -250.058228 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -789.876485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.876485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.876485 (E_RNA) where: Base-Base interactions energy: -533.548 where: short stacking energy: -250.179 Base-Backbone interact. energy: 0.224 local terms energy: -256.552152 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -77.024 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: 412 Temperature: 1.000000 Total energy: -737.258972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.258972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.258972 (E_RNA) where: Base-Base interactions energy: -496.623 where: short stacking energy: -245.940 Base-Backbone interact. energy: 3.117 local terms energy: -243.752744 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -693.591234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.591234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.591234 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -228.333 Base-Backbone interact. energy: -1.538 local terms energy: -238.924273 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -693.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.640926 (E_RNA) where: Base-Base interactions energy: -472.479 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.481 local terms energy: -220.681149 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -615.382596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.382596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382596 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -200.042 Base-Backbone interact. energy: -0.013 local terms energy: -214.552476 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -494.674877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.674877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674877 (E_RNA) where: Base-Base interactions energy: -324.458 where: short stacking energy: -137.813 Base-Backbone interact. energy: -2.996 local terms energy: -167.221212 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -289.933943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.933943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.933943 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -80.088 Base-Backbone interact. energy: -1.923 local terms energy: -151.963807 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -312.678542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.678542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.678542 (E_RNA) where: Base-Base interactions energy: -172.467 where: short stacking energy: -97.354 Base-Backbone interact. energy: -1.982 local terms energy: -138.230210 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -199.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.324723 (E_RNA) where: Base-Base interactions energy: -86.410 where: short stacking energy: -66.543 Base-Backbone interact. energy: 3.546 local terms energy: -116.461161 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 2.769 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -790.628588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.628588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.628588 (E_RNA) where: Base-Base interactions energy: -531.244 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.431 local terms energy: -258.953236 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -71.664 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -774.751523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.751523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.751523 (E_RNA) where: Base-Base interactions energy: -517.487 where: short stacking energy: -232.193 Base-Backbone interact. energy: -2.199 local terms energy: -255.065438 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -75.589 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: 413 Temperature: 1.000000 Total energy: -733.002350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.002350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.002350 (E_RNA) where: Base-Base interactions energy: -506.148 where: short stacking energy: -244.204 Base-Backbone interact. energy: -0.481 local terms energy: -226.373277 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -718.910552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.910552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.910552 (E_RNA) where: Base-Base interactions energy: -480.823 where: short stacking energy: -225.512 Base-Backbone interact. energy: -1.215 local terms energy: -236.872661 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -674.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.160479 (E_RNA) where: Base-Base interactions energy: -455.974 where: short stacking energy: -205.925 Base-Backbone interact. energy: 3.791 local terms energy: -221.977144 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -27.791 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -625.771192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.771192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.771192 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -189.695 Base-Backbone interact. energy: -0.972 local terms energy: -206.319526 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.119 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -511.870546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870546 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -160.516 Base-Backbone interact. energy: -1.053 local terms energy: -167.630957 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -39.638 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -296.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.184081 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -102.292 Base-Backbone interact. energy: 0.656 local terms energy: -153.244545 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -286.458744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.458744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.458744 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.227 local terms energy: -147.169642 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -205.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.523593 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -62.313 Base-Backbone interact. energy: -1.177 local terms energy: -135.986481 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 1.257 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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -788.637756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.637756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.637756 (E_RNA) where: Base-Base interactions energy: -526.275 where: short stacking energy: -251.107 Base-Backbone interact. energy: -1.266 local terms energy: -261.097214 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -785.934186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.934186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.934186 (E_RNA) where: Base-Base interactions energy: -536.272 where: short stacking energy: -232.200 Base-Backbone interact. energy: -1.808 local terms energy: -247.853561 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -733.187770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.187770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.187770 (E_RNA) where: Base-Base interactions energy: -499.617 where: short stacking energy: -233.267 Base-Backbone interact. energy: -0.504 local terms energy: -233.066648 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -702.875832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.875832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.875832 (E_RNA) where: Base-Base interactions energy: -469.868 where: short stacking energy: -225.382 Base-Backbone interact. energy: -0.411 local terms energy: -232.596204 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -652.951132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.951132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.951132 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -195.755 Base-Backbone interact. energy: -0.600 local terms energy: -215.102105 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -53.711 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -624.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.562093 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -189.918 Base-Backbone interact. energy: -1.431 local terms energy: -198.062822 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.226 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -497.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.068328 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -149.969 Base-Backbone interact. energy: -2.100 local terms energy: -173.730234 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -311.436607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.436607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.436607 (E_RNA) where: Base-Base interactions energy: -159.682 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.062 local terms energy: -151.692176 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -12.008 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -242.593852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593852 (E_RNA) where: Base-Base interactions energy: -123.741 where: short stacking energy: -70.472 Base-Backbone interact. energy: -1.306 local terms energy: -117.547302 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.191 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -220.760400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.760400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.760400 (E_RNA) where: Base-Base interactions energy: -96.779 where: short stacking energy: -94.111 Base-Backbone interact. energy: 0.727 local terms energy: -124.708098 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -8.409 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -783.251401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.251401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.251401 (E_RNA) where: Base-Base interactions energy: -542.698 where: short stacking energy: -256.107 Base-Backbone interact. energy: 0.696 local terms energy: -241.249745 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -69.257 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -787.715603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.715603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.715603 (E_RNA) where: Base-Base interactions energy: -540.216 where: short stacking energy: -243.748 Base-Backbone interact. energy: 0.128 local terms energy: -247.627190 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -71.797 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -713.579602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.579602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.579602 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -224.805 Base-Backbone interact. energy: -1.120 local terms energy: -232.674758 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -689.935420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.935420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.935420 (E_RNA) where: Base-Base interactions energy: -468.443 where: short stacking energy: -208.585 Base-Backbone interact. energy: -0.799 local terms energy: -220.693750 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -646.233704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.233704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233704 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -206.159 Base-Backbone interact. energy: 1.226 local terms energy: -205.923401 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -52.754 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -643.830918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.830918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.830918 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -200.606 Base-Backbone interact. energy: -1.193 local terms energy: -196.544089 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -498.644530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644530 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -155.975 Base-Backbone interact. energy: 0.939 local terms energy: -178.809365 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -32.464 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -290.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.699288 (E_RNA) where: Base-Base interactions energy: -125.246 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.086 local terms energy: -165.367292 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -223.174044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.174044 (E_RNA) where: Base-Base interactions energy: -98.458 where: short stacking energy: -74.390 Base-Backbone interact. energy: -2.049 local terms energy: -122.667689 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -222.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.730588 (E_RNA) where: Base-Base interactions energy: -84.426 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.883 local terms energy: -137.421254 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -789.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.764728 (E_RNA) where: Base-Base interactions energy: -535.571 where: short stacking energy: -238.546 Base-Backbone interact. energy: 0.794 local terms energy: -254.987643 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -74.066 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -780.091901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.091901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.091901 (E_RNA) where: Base-Base interactions energy: -536.955 where: short stacking energy: -245.192 Base-Backbone interact. energy: -0.101 local terms energy: -243.036303 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -727.332507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.332507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.332507 (E_RNA) where: Base-Base interactions energy: -484.750 where: short stacking energy: -226.297 Base-Backbone interact. energy: -2.121 local terms energy: -240.461272 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -69.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -680.838068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.838068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.838068 (E_RNA) where: Base-Base interactions energy: -466.052 where: short stacking energy: -217.124 Base-Backbone interact. energy: -0.649 local terms energy: -214.136948 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -649.374341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.374341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.374341 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -198.004 Base-Backbone interact. energy: 1.591 local terms energy: -217.598150 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -647.253137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.253137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.253137 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -219.530 Base-Backbone interact. energy: -0.485 local terms energy: -200.539286 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -23.026 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -477.089581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.089581 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.502 local terms energy: -168.623506 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -27.178 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -280.094693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.094693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.094693 (E_RNA) where: Base-Base interactions energy: -134.019 where: short stacking energy: -100.950 Base-Backbone interact. energy: -1.444 local terms energy: -144.631448 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -32.966 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -213.622594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.622594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.622594 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.862 local terms energy: -103.600881 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -193.670999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.670999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.670999 (E_RNA) where: Base-Base interactions energy: -58.874 where: short stacking energy: -49.817 Base-Backbone interact. energy: -1.378 local terms energy: -133.419454 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: 9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -809.555031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.555031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.555031 (E_RNA) where: Base-Base interactions energy: -544.122 where: short stacking energy: -255.962 Base-Backbone interact. energy: 0.936 local terms energy: -266.369517 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -775.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.201461 (E_RNA) where: Base-Base interactions energy: -523.824 where: short stacking energy: -246.361 Base-Backbone interact. energy: -0.004 local terms energy: -251.374039 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -73.807 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -716.339267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.339267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.339267 (E_RNA) where: Base-Base interactions energy: -492.970 where: short stacking energy: -250.596 Base-Backbone interact. energy: -0.426 local terms energy: -222.943101 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -73.543 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -718.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.761281 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -227.277 Base-Backbone interact. energy: 0.120 local terms energy: -227.507412 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -71.031 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -675.854099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.854099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.854099 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -203.135 Base-Backbone interact. energy: -2.019 local terms energy: -223.345643 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -644.454421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.454421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.454421 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -192.084 Base-Backbone interact. energy: -1.278 local terms energy: -193.100796 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -491.867028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.867028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867028 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.738 local terms energy: -169.665526 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -37.375 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -301.619078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.619078 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -87.851 Base-Backbone interact. energy: -1.681 local terms energy: -160.342276 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -280.374311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.374311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.374311 (E_RNA) where: Base-Base interactions energy: -137.857 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.609 local terms energy: -141.907589 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -208.155441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.155441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.155441 (E_RNA) where: Base-Base interactions energy: -91.127 where: short stacking energy: -68.673 Base-Backbone interact. energy: -1.374 local terms energy: -115.654576 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: 12.704 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -796.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.108785 (E_RNA) where: Base-Base interactions energy: -539.731 where: short stacking energy: -264.247 Base-Backbone interact. energy: -0.189 local terms energy: -256.188738 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -789.988153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.988153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.988153 (E_RNA) where: Base-Base interactions energy: -537.543 where: short stacking energy: -247.164 Base-Backbone interact. energy: 1.652 local terms energy: -254.096673 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -71.092 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -732.386095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.386095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386095 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -239.352 Base-Backbone interact. energy: -0.853 local terms energy: -234.939671 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -720.014723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.014723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.014723 (E_RNA) where: Base-Base interactions energy: -476.255 where: short stacking energy: -225.579 Base-Backbone interact. energy: -1.337 local terms energy: -242.422066 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -71.470 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -653.507829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.507829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.507829 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -216.947 Base-Backbone interact. energy: -1.139 local terms energy: -199.905521 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -621.840639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.840639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.840639 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -179.488 Base-Backbone interact. energy: -2.738 local terms energy: -197.056288 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -471.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612481 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -148.573 Base-Backbone interact. energy: 0.467 local terms energy: -172.776624 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -22.705 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -274.278904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.278904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.278904 (E_RNA) where: Base-Base interactions energy: -135.125 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.662 local terms energy: -138.491218 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.235 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -276.388021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.388021 (E_RNA) where: Base-Base interactions energy: -129.881 where: short stacking energy: -73.071 Base-Backbone interact. energy: -1.216 local terms energy: -145.291594 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -235.201125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.201125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.201125 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -75.606 Base-Backbone interact. energy: -1.960 local terms energy: -144.418589 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -781.411263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.411263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.411263 (E_RNA) where: Base-Base interactions energy: -544.281 where: short stacking energy: -249.565 Base-Backbone interact. energy: 1.840 local terms energy: -238.970085 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -74.607 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: 419 Temperature: 0.950000 Total energy: -785.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.000194 (E_RNA) where: Base-Base interactions energy: -539.460 where: short stacking energy: -248.898 Base-Backbone interact. energy: -0.737 local terms energy: -244.803202 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -714.730714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.730714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.730714 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -217.852 Base-Backbone interact. energy: -1.225 local terms energy: -225.676895 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -69.287 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -664.567298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.567298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.567298 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -210.036 Base-Backbone interact. energy: 0.702 local terms energy: -235.092117 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -65.988 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -700.153092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.153092 (E_RNA) where: Base-Base interactions energy: -481.378 where: short stacking energy: -214.094 Base-Backbone interact. energy: -1.691 local terms energy: -217.083913 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -632.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.986179 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -196.380 Base-Backbone interact. energy: -1.248 local terms energy: -209.353184 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -54.187 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -496.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251189 (E_RNA) where: Base-Base interactions energy: -303.244 where: short stacking energy: -154.727 Base-Backbone interact. energy: 2.316 local terms energy: -195.322779 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -331.089382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089382 (E_RNA) where: Base-Base interactions energy: -178.028 where: short stacking energy: -96.233 Base-Backbone interact. energy: -1.368 local terms energy: -151.692979 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -4.803 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -262.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.940115 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -98.660 Base-Backbone interact. energy: 0.914 local terms energy: -139.950154 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -224.224140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.224140 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -79.220 Base-Backbone interact. energy: -1.191 local terms energy: -136.902634 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -7.774 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -792.951634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.951634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.951634 (E_RNA) where: Base-Base interactions energy: -540.536 where: short stacking energy: -247.421 Base-Backbone interact. energy: -1.400 local terms energy: -251.014981 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -774.949249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.949249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.949249 (E_RNA) where: Base-Base interactions energy: -535.754 where: short stacking energy: -238.225 Base-Backbone interact. energy: -1.890 local terms energy: -237.305526 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -717.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.510944 (E_RNA) where: Base-Base interactions energy: -471.056 where: short stacking energy: -218.734 Base-Backbone interact. energy: -0.143 local terms energy: -246.312216 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -65.983 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -670.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.319043 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.626 local terms energy: -228.178816 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -639.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.553100 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -200.240 Base-Backbone interact. energy: -0.398 local terms energy: -210.661724 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -653.082923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.082923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.082923 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -174.366 Base-Backbone interact. energy: -3.279 local terms energy: -213.562294 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -442.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.613271 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.505 local terms energy: -177.695829 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -302.298576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.298576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.298576 (E_RNA) where: Base-Base interactions energy: -146.824 where: short stacking energy: -84.134 Base-Backbone interact. energy: -0.560 local terms energy: -154.915040 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -217.293417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.293417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.293417 (E_RNA) where: Base-Base interactions energy: -98.564 where: short stacking energy: -76.233 Base-Backbone interact. energy: 2.062 local terms energy: -120.791783 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: 8.315 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -207.153261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.153261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153261 (E_RNA) where: Base-Base interactions energy: -74.242 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.405 local terms energy: -133.316060 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -808.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.971148 (E_RNA) where: Base-Base interactions energy: -539.921 where: short stacking energy: -254.647 Base-Backbone interact. energy: -0.586 local terms energy: -268.464366 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -76.339 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -774.949669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.949669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.949669 (E_RNA) where: Base-Base interactions energy: -540.582 where: short stacking energy: -234.982 Base-Backbone interact. energy: 0.101 local terms energy: -234.468418 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -68.837 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -712.546181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.546181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.546181 (E_RNA) where: Base-Base interactions energy: -473.182 where: short stacking energy: -213.133 Base-Backbone interact. energy: -0.445 local terms energy: -238.918624 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -689.687493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.687493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.687493 (E_RNA) where: Base-Base interactions energy: -465.898 where: short stacking energy: -198.080 Base-Backbone interact. energy: -0.473 local terms energy: -223.316345 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -652.943133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.943133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.943133 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -208.074 Base-Backbone interact. energy: -0.604 local terms energy: -219.896681 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -32.285 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -658.485426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.485426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.485426 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -206.826 Base-Backbone interact. energy: -1.026 local terms energy: -216.128755 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -464.860104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.860104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860104 (E_RNA) where: Base-Base interactions energy: -277.723 where: short stacking energy: -139.157 Base-Backbone interact. energy: 0.979 local terms energy: -188.115491 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -282.389287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.389287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.389287 (E_RNA) where: Base-Base interactions energy: -145.328 where: short stacking energy: -74.257 Base-Backbone interact. energy: 2.230 local terms energy: -139.291655 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -4.195 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -233.687008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.687008 (E_RNA) where: Base-Base interactions energy: -99.869 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.118 local terms energy: -133.699475 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -202.490322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.490322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.490322 (E_RNA) where: Base-Base interactions energy: -75.230 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.805 local terms energy: -126.455227 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -786.522842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.522842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.522842 (E_RNA) where: Base-Base interactions energy: -549.111 where: short stacking energy: -262.319 Base-Backbone interact. energy: -0.265 local terms energy: -237.146402 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -781.179857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.179857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.179857 (E_RNA) where: Base-Base interactions energy: -533.134 where: short stacking energy: -237.142 Base-Backbone interact. energy: -1.737 local terms energy: -246.308519 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -711.949789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.949789 (E_RNA) where: Base-Base interactions energy: -469.121 where: short stacking energy: -222.513 Base-Backbone interact. energy: -1.559 local terms energy: -241.269687 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -680.249301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.249301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.249301 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -213.380 Base-Backbone interact. energy: 0.453 local terms energy: -219.817865 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -31.659 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -689.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.832631 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -196.576 Base-Backbone interact. energy: -2.771 local terms energy: -246.297845 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -65.775 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -650.863142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.863142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.863142 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -201.724 Base-Backbone interact. energy: -0.727 local terms energy: -220.876493 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -460.580152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.580152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580152 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.964 local terms energy: -186.631556 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -34.395 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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -285.360871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.360871 (E_RNA) where: Base-Base interactions energy: -146.167 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.699 local terms energy: -138.495013 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -204.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544687 (E_RNA) where: Base-Base interactions energy: -79.165 where: short stacking energy: -56.943 Base-Backbone interact. energy: 1.077 local terms energy: -126.456870 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -214.209629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.209629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.209629 (E_RNA) where: Base-Base interactions energy: -88.218 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.631 local terms energy: -125.360571 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: 7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -793.707905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.707905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.707905 (E_RNA) where: Base-Base interactions energy: -545.057 where: short stacking energy: -259.090 Base-Backbone interact. energy: -0.003 local terms energy: -248.647679 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -797.818234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.818234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.818234 (E_RNA) where: Base-Base interactions energy: -551.625 where: short stacking energy: -254.441 Base-Backbone interact. energy: -0.892 local terms energy: -245.300868 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -72.128 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -731.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.275326 (E_RNA) where: Base-Base interactions energy: -489.492 where: short stacking energy: -219.254 Base-Backbone interact. energy: -0.810 local terms energy: -240.972961 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -681.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.461485 (E_RNA) where: Base-Base interactions energy: -455.279 where: short stacking energy: -205.763 Base-Backbone interact. energy: 5.368 local terms energy: -231.550346 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -640.428141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.428141 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -200.397 Base-Backbone interact. energy: 0.577 local terms energy: -206.814607 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -646.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.111074 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -214.354 Base-Backbone interact. energy: -1.633 local terms energy: -209.513860 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -450.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.419466 (E_RNA) where: Base-Base interactions energy: -271.641 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.246 local terms energy: -178.533175 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -284.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.252546 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -88.942 Base-Backbone interact. energy: 2.027 local terms energy: -158.814196 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -215.724461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.724461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.724461 (E_RNA) where: Base-Base interactions energy: -97.299 where: short stacking energy: -54.945 Base-Backbone interact. energy: -0.773 local terms energy: -117.652934 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: 14.326 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -209.534912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.534912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534912 (E_RNA) where: Base-Base interactions energy: -74.407 where: short stacking energy: -71.097 Base-Backbone interact. energy: 2.249 local terms energy: -137.376585 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -793.134325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.134325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.134325 (E_RNA) where: Base-Base interactions energy: -541.982 where: short stacking energy: -253.816 Base-Backbone interact. energy: -0.219 local terms energy: -250.933152 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -788.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.019480 (E_RNA) where: Base-Base interactions energy: -549.873 where: short stacking energy: -239.710 Base-Backbone interact. energy: -0.998 local terms energy: -237.148344 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -69.543 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: 424 Temperature: 1.000000 Total energy: -732.873304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.873304 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -233.639 Base-Backbone interact. energy: -1.619 local terms energy: -243.293718 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -709.829546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.829546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.829546 (E_RNA) where: Base-Base interactions energy: -479.609 where: short stacking energy: -210.703 Base-Backbone interact. energy: -0.160 local terms energy: -230.060400 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -647.138476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.138476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.138476 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -185.046 Base-Backbone interact. energy: -2.110 local terms energy: -219.703054 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -49.535 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -624.230550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230550 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.713 local terms energy: -205.686388 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.743 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -417.980928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.980928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.980928 (E_RNA) where: Base-Base interactions energy: -259.924 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.393 local terms energy: -157.663673 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -23.822 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -286.867036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.867036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.867036 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.480 local terms energy: -134.976261 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -1.280 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -267.961408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.961408 (E_RNA) where: Base-Base interactions energy: -116.500 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.368 local terms energy: -151.093418 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -212.656924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.656924 (E_RNA) where: Base-Base interactions energy: -102.811 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.946 local terms energy: -108.899991 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -798.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.969448 (E_RNA) where: Base-Base interactions energy: -534.897 where: short stacking energy: -244.761 Base-Backbone interact. energy: -0.644 local terms energy: -263.428236 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -799.669899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.669899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.669899 (E_RNA) where: Base-Base interactions energy: -554.288 where: short stacking energy: -260.115 Base-Backbone interact. energy: -2.930 local terms energy: -242.452485 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -728.603721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.603721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.603721 (E_RNA) where: Base-Base interactions energy: -495.388 where: short stacking energy: -215.018 Base-Backbone interact. energy: -0.497 local terms energy: -232.718573 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -69.109 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -720.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918501 (E_RNA) where: Base-Base interactions energy: -483.590 where: short stacking energy: -241.668 Base-Backbone interact. energy: -0.334 local terms energy: -236.994852 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -71.726 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -647.031943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.031943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.031943 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -204.090 Base-Backbone interact. energy: -0.820 local terms energy: -230.379676 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -38.978 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: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -615.583720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.583720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.583720 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -193.197 Base-Backbone interact. energy: -1.392 local terms energy: -206.874870 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -51.480 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -438.347001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.347001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.347001 (E_RNA) where: Base-Base interactions energy: -280.145 where: short stacking energy: -119.443 Base-Backbone interact. energy: 1.285 local terms energy: -159.487161 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -332.712632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.712632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712632 (E_RNA) where: Base-Base interactions energy: -171.986 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.394 local terms energy: -160.333170 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -22.896 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -274.754009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.754009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.754009 (E_RNA) where: Base-Base interactions energy: -141.274 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.457 local terms energy: -133.022448 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -214.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.706944 (E_RNA) where: Base-Base interactions energy: -89.185 where: short stacking energy: -70.725 Base-Backbone interact. energy: -1.592 local terms energy: -123.929683 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: 7.271 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -800.795657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.795657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.795657 (E_RNA) where: Base-Base interactions energy: -543.290 where: short stacking energy: -252.339 Base-Backbone interact. energy: -0.143 local terms energy: -257.362761 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -786.399245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.399245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.399245 (E_RNA) where: Base-Base interactions energy: -533.475 where: short stacking energy: -244.957 Base-Backbone interact. energy: 0.472 local terms energy: -253.396359 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -73.041 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -737.459244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.459244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.459244 (E_RNA) where: Base-Base interactions energy: -483.018 where: short stacking energy: -225.257 Base-Backbone interact. energy: 0.017 local terms energy: -254.458494 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -72.881 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -702.703792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.703792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.703792 (E_RNA) where: Base-Base interactions energy: -466.731 where: short stacking energy: -219.475 Base-Backbone interact. energy: -0.172 local terms energy: -235.801027 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -646.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.349014 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -193.181 Base-Backbone interact. energy: -0.943 local terms energy: -202.165971 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -625.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.906169 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -198.361 Base-Backbone interact. energy: -2.026 local terms energy: -191.661898 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -58.128 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -471.087747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.087747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087747 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -134.822 Base-Backbone interact. energy: -2.232 local terms energy: -165.532186 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -286.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.439557 (E_RNA) where: Base-Base interactions energy: -135.181 where: short stacking energy: -75.853 Base-Backbone interact. energy: 0.938 local terms energy: -152.195836 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -290.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.112238 (E_RNA) where: Base-Base interactions energy: -147.511 where: short stacking energy: -70.066 Base-Backbone interact. energy: 0.268 local terms energy: -142.868580 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 6.241 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -213.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.845499 (E_RNA) where: Base-Base interactions energy: -83.520 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.527 local terms energy: -129.798640 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -810.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.239779 (E_RNA) where: Base-Base interactions energy: -563.992 where: short stacking energy: -253.782 Base-Backbone interact. energy: -0.788 local terms energy: -245.460665 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -72.678 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -775.862902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.862902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.862902 (E_RNA) where: Base-Base interactions energy: -514.682 where: short stacking energy: -241.881 Base-Backbone interact. energy: -0.613 local terms energy: -260.567642 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -76.389 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -737.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.793057 (E_RNA) where: Base-Base interactions energy: -506.583 where: short stacking energy: -231.176 Base-Backbone interact. energy: 3.663 local terms energy: -234.873210 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -702.847711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.847711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.847711 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -217.973 Base-Backbone interact. energy: -1.094 local terms energy: -236.735324 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -680.688316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.688316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.688316 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -211.385 Base-Backbone interact. energy: -1.950 local terms energy: -228.006891 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -648.093208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.093208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.093208 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -187.242 Base-Backbone interact. energy: -1.915 local terms energy: -210.670511 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -481.116087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.116087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.116087 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.747 local terms energy: -168.239791 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -27.144 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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -287.402571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.402571 (E_RNA) where: Base-Base interactions energy: -138.987 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.344 local terms energy: -148.071303 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -284.143654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.143654 (E_RNA) where: Base-Base interactions energy: -140.220 where: short stacking energy: -80.113 Base-Backbone interact. energy: -1.199 local terms energy: -142.725614 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -217.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297308 (E_RNA) where: Base-Base interactions energy: -75.248 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.985 local terms energy: -141.064138 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -807.771348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.771348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.771348 (E_RNA) where: Base-Base interactions energy: -557.282 where: short stacking energy: -245.589 Base-Backbone interact. energy: -0.146 local terms energy: -250.342658 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -773.232617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.232617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.232617 (E_RNA) where: Base-Base interactions energy: -525.466 where: short stacking energy: -251.459 Base-Backbone interact. energy: -0.838 local terms energy: -246.928774 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -73.158 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -739.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.346599 (E_RNA) where: Base-Base interactions energy: -497.524 where: short stacking energy: -221.779 Base-Backbone interact. energy: -1.214 local terms energy: -240.608915 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -693.742724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.742724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.742724 (E_RNA) where: Base-Base interactions energy: -473.540 where: short stacking energy: -214.358 Base-Backbone interact. energy: 2.444 local terms energy: -222.646607 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -59.173 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -647.395590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.395590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.395590 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.714 local terms energy: -223.720726 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -28.309 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -636.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.163082 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -175.720 Base-Backbone interact. energy: -1.702 local terms energy: -220.609198 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -460.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710725 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -146.617 Base-Backbone interact. energy: 0.527 local terms energy: -172.900992 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -30.546 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -288.623520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623520 (E_RNA) where: Base-Base interactions energy: -134.004 where: short stacking energy: -69.439 Base-Backbone interact. energy: -1.069 local terms energy: -153.550703 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -258.739695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.739695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.739695 (E_RNA) where: Base-Base interactions energy: -130.265 where: short stacking energy: -66.985 Base-Backbone interact. energy: 0.655 local terms energy: -129.129699 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: 7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -202.499406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.499406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.499406 (E_RNA) where: Base-Base interactions energy: -74.082 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.058 local terms energy: -128.359175 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -1.306 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -798.214707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.214707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.214707 (E_RNA) where: Base-Base interactions energy: -546.742 where: short stacking energy: -235.870 Base-Backbone interact. energy: -0.806 local terms energy: -250.666727 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -35.699 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -783.193413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.193413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.193413 (E_RNA) where: Base-Base interactions energy: -536.960 where: short stacking energy: -246.368 Base-Backbone interact. energy: -0.358 local terms energy: -245.876115 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -733.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.139562 (E_RNA) where: Base-Base interactions energy: -492.834 where: short stacking energy: -228.713 Base-Backbone interact. energy: -0.906 local terms energy: -239.399502 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -70.548 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -694.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.139704 (E_RNA) where: Base-Base interactions energy: -469.265 where: short stacking energy: -216.545 Base-Backbone interact. energy: -1.100 local terms energy: -223.774730 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -650.743427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.743427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.743427 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.780 local terms energy: -220.150763 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -54.651 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -636.458125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.458125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.458125 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -188.982 Base-Backbone interact. energy: -1.498 local terms energy: -226.654426 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -57.153 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -474.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857450 (E_RNA) where: Base-Base interactions energy: -284.880 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.183 local terms energy: -189.795085 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -281.127716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.127716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.127716 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -84.832 Base-Backbone interact. energy: 0.126 local terms energy: -134.572864 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -289.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.018262 (E_RNA) where: Base-Base interactions energy: -138.152 where: short stacking energy: -82.881 Base-Backbone interact. energy: 1.392 local terms energy: -152.257300 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -222.047742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.047742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.047742 (E_RNA) where: Base-Base interactions energy: -89.037 where: short stacking energy: -66.570 Base-Backbone interact. energy: 0.618 local terms energy: -133.628494 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -793.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.070040 (E_RNA) where: Base-Base interactions energy: -544.909 where: short stacking energy: -253.640 Base-Backbone interact. energy: -0.932 local terms energy: -247.229245 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -783.674264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.674264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.674264 (E_RNA) where: Base-Base interactions energy: -537.916 where: short stacking energy: -240.539 Base-Backbone interact. energy: -0.196 local terms energy: -245.561866 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -713.966630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.966630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.966630 (E_RNA) where: Base-Base interactions energy: -477.762 where: short stacking energy: -221.423 Base-Backbone interact. energy: -0.061 local terms energy: -236.143303 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -63.247 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -729.715819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.715819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.715819 (E_RNA) where: Base-Base interactions energy: -495.880 where: short stacking energy: -239.551 Base-Backbone interact. energy: -0.099 local terms energy: -233.736441 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -74.075 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -636.677414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.677414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677414 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.324 local terms energy: -219.718957 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -53.825 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -648.314591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.314591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.314591 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -202.482 Base-Backbone interact. energy: -1.174 local terms energy: -212.687421 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -457.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162985 (E_RNA) where: Base-Base interactions energy: -281.192 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.709 local terms energy: -175.262304 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -29.378 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -281.861831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.861831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.861831 (E_RNA) where: Base-Base interactions energy: -154.519 where: short stacking energy: -99.993 Base-Backbone interact. energy: 1.004 local terms energy: -128.346336 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -269.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.172886 (E_RNA) where: Base-Base interactions energy: -125.673 where: short stacking energy: -86.296 Base-Backbone interact. energy: -1.059 local terms energy: -142.440345 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -249.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.769226 (E_RNA) where: Base-Base interactions energy: -120.579 where: short stacking energy: -85.198 Base-Backbone interact. energy: -4.738 local terms energy: -124.451385 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: 1.456 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -787.458943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.458943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.458943 (E_RNA) where: Base-Base interactions energy: -535.441 where: short stacking energy: -246.408 Base-Backbone interact. energy: -1.279 local terms energy: -250.738920 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -773.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.796083 (E_RNA) where: Base-Base interactions energy: -530.453 where: short stacking energy: -225.770 Base-Backbone interact. energy: 0.068 local terms energy: -243.411033 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -69.524 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: 431 Temperature: 1.000000 Total energy: -719.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.766393 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -213.947 Base-Backbone interact. energy: -2.533 local terms energy: -236.760603 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -62.443 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -706.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.957438 (E_RNA) where: Base-Base interactions energy: -474.204 where: short stacking energy: -220.649 Base-Backbone interact. energy: -0.770 local terms energy: -231.983618 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -627.496246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.496246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.496246 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -196.905 Base-Backbone interact. energy: 1.898 local terms energy: -189.234273 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -658.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.527244 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -195.418 Base-Backbone interact. energy: -1.227 local terms energy: -222.959465 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -467.733827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.733827 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -140.758 Base-Backbone interact. energy: 0.368 local terms energy: -184.445458 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -289.951624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.951624 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -89.392 Base-Backbone interact. energy: -1.285 local terms energy: -155.983167 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -275.881256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.881256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.881256 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.435 local terms energy: -130.208477 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -4.175 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -244.300569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.300569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.300569 (E_RNA) where: Base-Base interactions energy: -120.230 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.498 local terms energy: -123.572742 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: 3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -786.853838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.853838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.853838 (E_RNA) where: Base-Base interactions energy: -532.621 where: short stacking energy: -250.144 Base-Backbone interact. energy: -0.500 local terms energy: -253.733082 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -74.544 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -780.443847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.443847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.443847 (E_RNA) where: Base-Base interactions energy: -527.089 where: short stacking energy: -233.905 Base-Backbone interact. energy: -1.634 local terms energy: -251.720635 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -65.740 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -725.512287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.512287 (E_RNA) where: Base-Base interactions energy: -502.665 where: short stacking energy: -233.195 Base-Backbone interact. energy: -0.966 local terms energy: -221.881321 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -69.185 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -708.232026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.232026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.232026 (E_RNA) where: Base-Base interactions energy: -489.626 where: short stacking energy: -234.106 Base-Backbone interact. energy: -0.180 local terms energy: -218.425879 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -655.880231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.880231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880231 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -196.494 Base-Backbone interact. energy: -1.632 local terms energy: -212.472645 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -53.005 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -653.408325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.408325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.408325 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -195.149 Base-Backbone interact. energy: 0.571 local terms energy: -218.887345 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.022 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -471.737030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737030 (E_RNA) where: Base-Base interactions energy: -293.527 where: short stacking energy: -135.435 Base-Backbone interact. energy: -1.134 local terms energy: -177.076235 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -297.206216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.206216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.206216 (E_RNA) where: Base-Base interactions energy: -141.579 where: short stacking energy: -83.039 Base-Backbone interact. energy: 2.510 local terms energy: -158.136539 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -8.939 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -216.090227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090227 (E_RNA) where: Base-Base interactions energy: -81.042 where: short stacking energy: -71.961 Base-Backbone interact. energy: 0.507 local terms energy: -135.554655 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: 0.904 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: 432 Temperature: 1.350000 Total energy: -268.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.325133 (E_RNA) where: Base-Base interactions energy: -144.403 where: short stacking energy: -81.475 Base-Backbone interact. energy: 1.142 local terms energy: -125.064051 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -804.508567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.508567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.508567 (E_RNA) where: Base-Base interactions energy: -542.236 where: short stacking energy: -257.065 Base-Backbone interact. energy: -0.154 local terms energy: -262.118555 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -40.854 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -779.396824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.396824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396824 (E_RNA) where: Base-Base interactions energy: -541.206 where: short stacking energy: -242.707 Base-Backbone interact. energy: -1.127 local terms energy: -237.064041 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -70.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -728.295109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.295109 (E_RNA) where: Base-Base interactions energy: -476.611 where: short stacking energy: -222.720 Base-Backbone interact. energy: -1.308 local terms energy: -250.375927 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -700.401415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401415 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -231.340 Base-Backbone interact. energy: -0.632 local terms energy: -227.641132 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -654.719183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.719183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.719183 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -202.866 Base-Backbone interact. energy: -2.354 local terms energy: -205.236712 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -646.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.161997 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -214.310 Base-Backbone interact. energy: 1.451 local terms energy: -196.942342 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -484.850286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.850286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.850286 (E_RNA) where: Base-Base interactions energy: -305.567 where: short stacking energy: -158.191 Base-Backbone interact. energy: 1.181 local terms energy: -180.463480 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -316.991690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.991690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.991690 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -101.102 Base-Backbone interact. energy: -0.130 local terms energy: -160.801868 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -16.530 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -241.202314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202314 (E_RNA) where: Base-Base interactions energy: -98.568 where: short stacking energy: -55.804 Base-Backbone interact. energy: 2.461 local terms energy: -145.095621 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -206.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028183 (E_RNA) where: Base-Base interactions energy: -94.006 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.449 local terms energy: -111.573252 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.217 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -790.188587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.188587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.188587 (E_RNA) where: Base-Base interactions energy: -528.321 where: short stacking energy: -259.798 Base-Backbone interact. energy: -1.020 local terms energy: -260.848029 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -80.234 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -774.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.955748 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -234.441 Base-Backbone interact. energy: -1.570 local terms energy: -232.136544 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -724.428662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.428662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.428662 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -237.131 Base-Backbone interact. energy: -2.129 local terms energy: -233.124661 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -708.456863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.456863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.456863 (E_RNA) where: Base-Base interactions energy: -483.615 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.013 local terms energy: -224.829604 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -69.183 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -660.048057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.048057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.048057 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -205.953 Base-Backbone interact. energy: 0.443 local terms energy: -227.195095 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -59.914 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -644.956096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.956096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.956096 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.812 local terms energy: -212.895529 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -456.680217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.680217 (E_RNA) where: Base-Base interactions energy: -296.329 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.956 local terms energy: -159.395667 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -294.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.184885 (E_RNA) where: Base-Base interactions energy: -140.855 where: short stacking energy: -93.349 Base-Backbone interact. energy: 0.124 local terms energy: -153.453838 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -215.687308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.687308 (E_RNA) where: Base-Base interactions energy: -57.639 where: short stacking energy: -52.505 Base-Backbone interact. energy: -0.161 local terms energy: -157.887842 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: 0.271 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: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -201.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.338911 (E_RNA) where: Base-Base interactions energy: -100.883 where: short stacking energy: -75.257 Base-Backbone interact. energy: 4.785 local terms energy: -105.240872 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -796.006160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.006160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.006160 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -241.553 Base-Backbone interact. energy: -0.379 local terms energy: -269.048633 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -79.888 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -773.827419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.827419 (E_RNA) where: Base-Base interactions energy: -533.694 where: short stacking energy: -228.037 Base-Backbone interact. energy: -1.438 local terms energy: -238.695247 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -712.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.753211 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -213.307 Base-Backbone interact. energy: -0.170 local terms energy: -233.187840 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -701.993430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.993430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.993430 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -204.719 Base-Backbone interact. energy: 0.545 local terms energy: -233.604931 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -26.880 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -661.340933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.340933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.340933 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -199.522 Base-Backbone interact. energy: 1.506 local terms energy: -220.466565 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -60.651 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -621.697967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.697967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.697967 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -205.000 Base-Backbone interact. energy: -1.333 local terms energy: -205.444298 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -25.171 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -481.182756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.182756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.182756 (E_RNA) where: Base-Base interactions energy: -290.688 where: short stacking energy: -143.465 Base-Backbone interact. energy: -1.088 local terms energy: -189.406941 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -316.435838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.435838 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -97.536 Base-Backbone interact. energy: 2.414 local terms energy: -145.728339 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -230.608231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.608231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.608231 (E_RNA) where: Base-Base interactions energy: -96.446 where: short stacking energy: -81.121 Base-Backbone interact. energy: -2.286 local terms energy: -131.876879 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -218.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907212 (E_RNA) where: Base-Base interactions energy: -97.571 where: short stacking energy: -83.610 Base-Backbone interact. energy: -0.923 local terms energy: -120.413217 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -12.211 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -784.119770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.119770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.119770 (E_RNA) where: Base-Base interactions energy: -534.260 where: short stacking energy: -250.595 Base-Backbone interact. energy: -0.885 local terms energy: -248.974985 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -72.816 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -781.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.948594 (E_RNA) where: Base-Base interactions energy: -541.867 where: short stacking energy: -240.201 Base-Backbone interact. energy: -3.199 local terms energy: -236.882710 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -727.071527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.071527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.071527 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -223.426 Base-Backbone interact. energy: -0.921 local terms energy: -239.487865 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -63.667 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -700.793076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.793076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.793076 (E_RNA) where: Base-Base interactions energy: -477.794 where: short stacking energy: -214.794 Base-Backbone interact. energy: -2.410 local terms energy: -220.589460 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -677.785973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.785973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.785973 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -217.262 Base-Backbone interact. energy: 0.123 local terms energy: -228.082233 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -63.472 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -612.671915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.671915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.671915 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -185.440 Base-Backbone interact. energy: 0.684 local terms energy: -197.774095 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -27.734 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -462.480878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.480878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.480878 (E_RNA) where: Base-Base interactions energy: -276.717 where: short stacking energy: -126.029 Base-Backbone interact. energy: -2.533 local terms energy: -183.230570 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -339.806343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.806343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.806343 (E_RNA) where: Base-Base interactions energy: -174.522 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.244 local terms energy: -165.040146 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -224.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.691832 (E_RNA) where: Base-Base interactions energy: -99.335 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.808 local terms energy: -124.548754 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -215.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.266737 (E_RNA) where: Base-Base interactions energy: -84.733 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.842 local terms energy: -129.691599 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -789.399125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.399125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.399125 (E_RNA) where: Base-Base interactions energy: -524.212 where: short stacking energy: -254.987 Base-Backbone interact. energy: -1.012 local terms energy: -264.174845 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -742.859498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.859498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.859498 (E_RNA) where: Base-Base interactions energy: -502.127 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.878 local terms energy: -239.855309 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -752.572887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.572887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.572887 (E_RNA) where: Base-Base interactions energy: -514.490 where: short stacking energy: -225.898 Base-Backbone interact. energy: -0.366 local terms energy: -237.716960 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -69.067 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -687.758345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.758345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.758345 (E_RNA) where: Base-Base interactions energy: -476.194 where: short stacking energy: -216.390 Base-Backbone interact. energy: -2.785 local terms energy: -208.779510 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -666.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.955988 (E_RNA) where: Base-Base interactions energy: -457.328 where: short stacking energy: -200.654 Base-Backbone interact. energy: -1.060 local terms energy: -208.568344 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -33.038 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -592.017657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017657 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -155.325 Base-Backbone interact. energy: -1.159 local terms energy: -189.711988 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -44.603 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -502.001878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.001878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.001878 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.553 local terms energy: -193.700582 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -33.816 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -297.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.939947 (E_RNA) where: Base-Base interactions energy: -158.314 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.822 local terms energy: -138.803792 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -225.925384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.925384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.925384 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.149 local terms energy: -135.439972 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: 4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -225.897190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.897190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.897190 (E_RNA) where: Base-Base interactions energy: -93.065 where: short stacking energy: -84.586 Base-Backbone interact. energy: 0.626 local terms energy: -133.458590 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -798.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.384380 (E_RNA) where: Base-Base interactions energy: -545.791 where: short stacking energy: -251.039 Base-Backbone interact. energy: -0.145 local terms energy: -252.448256 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -726.258036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.258036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.258036 (E_RNA) where: Base-Base interactions energy: -487.976 where: short stacking energy: -213.390 Base-Backbone interact. energy: -0.595 local terms energy: -237.686776 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -761.125479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.125479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.125479 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -230.422 Base-Backbone interact. energy: -0.928 local terms energy: -249.313621 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -678.073303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.073303 (E_RNA) where: Base-Base interactions energy: -459.451 where: short stacking energy: -222.117 Base-Backbone interact. energy: -1.038 local terms energy: -217.584160 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -65.239 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -688.487503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.487503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.487503 (E_RNA) where: Base-Base interactions energy: -458.001 where: short stacking energy: -210.609 Base-Backbone interact. energy: -0.786 local terms energy: -229.700429 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -62.662 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -642.894276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.894276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.894276 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -203.546 Base-Backbone interact. energy: -1.105 local terms energy: -219.375245 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -56.124 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -488.855878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.855878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.855878 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.517 local terms energy: -182.568846 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -287.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.168772 (E_RNA) where: Base-Base interactions energy: -136.665 where: short stacking energy: -87.502 Base-Backbone interact. energy: 4.192 local terms energy: -154.696465 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -223.725440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.725440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.725440 (E_RNA) where: Base-Base interactions energy: -93.092 where: short stacking energy: -77.623 Base-Backbone interact. energy: 1.344 local terms energy: -131.977214 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -222.949096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.949096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.949096 (E_RNA) where: Base-Base interactions energy: -87.337 where: short stacking energy: -66.286 Base-Backbone interact. energy: -2.175 local terms energy: -133.437281 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -0.760 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -797.427802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.427802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.427802 (E_RNA) where: Base-Base interactions energy: -546.603 where: short stacking energy: -259.238 Base-Backbone interact. energy: -0.486 local terms energy: -250.339122 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -797.520360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.520360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.520360 (E_RNA) where: Base-Base interactions energy: -530.371 where: short stacking energy: -231.939 Base-Backbone interact. energy: -0.623 local terms energy: -266.526031 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -74.446 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -711.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.625562 (E_RNA) where: Base-Base interactions energy: -472.000 where: short stacking energy: -216.825 Base-Backbone interact. energy: 2.668 local terms energy: -242.294087 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -688.018070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.018070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.018070 (E_RNA) where: Base-Base interactions energy: -461.005 where: short stacking energy: -212.740 Base-Backbone interact. energy: -0.724 local terms energy: -226.289848 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -644.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.829144 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -205.374 Base-Backbone interact. energy: -2.959 local terms energy: -200.258792 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.492 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: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -648.068342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.068342 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.434 local terms energy: -222.439497 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -474.555638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.555638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.555638 (E_RNA) where: Base-Base interactions energy: -299.541 where: short stacking energy: -139.981 Base-Backbone interact. energy: 1.998 local terms energy: -177.012731 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -324.010753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.010753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.010753 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.180 local terms energy: -148.261081 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -22.069 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: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -239.516099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.516099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516099 (E_RNA) where: Base-Base interactions energy: -97.679 where: short stacking energy: -85.143 Base-Backbone interact. energy: 0.511 local terms energy: -142.348510 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -199.509861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.509861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.509861 (E_RNA) where: Base-Base interactions energy: -75.950 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.518 local terms energy: -123.042024 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: 9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -809.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.282396 (E_RNA) where: Base-Base interactions energy: -554.814 where: short stacking energy: -251.875 Base-Backbone interact. energy: -1.229 local terms energy: -253.239201 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -783.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.518240 (E_RNA) where: Base-Base interactions energy: -523.022 where: short stacking energy: -250.152 Base-Backbone interact. energy: -0.430 local terms energy: -260.066966 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -709.368554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.368554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.368554 (E_RNA) where: Base-Base interactions energy: -464.624 where: short stacking energy: -208.672 Base-Backbone interact. energy: -0.993 local terms energy: -243.751411 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -684.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.999867 (E_RNA) where: Base-Base interactions energy: -462.072 where: short stacking energy: -219.484 Base-Backbone interact. energy: -0.395 local terms energy: -222.533058 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -61.324 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -660.241355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.241355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.241355 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -219.650 Base-Backbone interact. energy: -1.019 local terms energy: -213.587670 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -614.097108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.097108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097108 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -176.554 Base-Backbone interact. energy: -1.554 local terms energy: -201.570406 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -439.098575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.098575 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -131.164 Base-Backbone interact. energy: 1.603 local terms energy: -169.486222 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -332.023751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023751 (E_RNA) where: Base-Base interactions energy: -176.681 where: short stacking energy: -101.060 Base-Backbone interact. energy: -1.153 local terms energy: -154.190209 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -219.549474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.549474 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -61.992 Base-Backbone interact. energy: 0.139 local terms energy: -140.790200 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -0.326 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: 440 Temperature: 1.350000 Total energy: -198.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.559007 (E_RNA) where: Base-Base interactions energy: -62.869 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.809 local terms energy: -134.880726 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: 11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -822.699020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.699020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.699020 (E_RNA) where: Base-Base interactions energy: -556.163 where: short stacking energy: -255.322 Base-Backbone interact. energy: -0.529 local terms energy: -266.006784 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -785.281316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.281316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.281316 (E_RNA) where: Base-Base interactions energy: -517.595 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.149 local terms energy: -266.537577 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -701.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.021464 (E_RNA) where: Base-Base interactions energy: -470.527 where: short stacking energy: -204.551 Base-Backbone interact. energy: -0.925 local terms energy: -229.569318 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -682.155495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.155495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.155495 (E_RNA) where: Base-Base interactions energy: -463.917 where: short stacking energy: -213.700 Base-Backbone interact. energy: -0.742 local terms energy: -217.497267 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -622.641836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.641836 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -177.044 Base-Backbone interact. energy: 0.756 local terms energy: -214.003345 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -53.872 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -611.359781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359781 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -183.063 Base-Backbone interact. energy: -0.427 local terms energy: -189.930734 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.019 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -430.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.067632 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -116.066 Base-Backbone interact. energy: -2.184 local terms energy: -173.981341 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -314.255714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255714 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -117.766 Base-Backbone interact. energy: 3.748 local terms energy: -160.533465 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -257.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.805673 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.588 local terms energy: -149.106077 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -20.624 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -221.650230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.650230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.650230 (E_RNA) where: Base-Base interactions energy: -73.821 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.875 local terms energy: -146.954303 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -806.364120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.364120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.364120 (E_RNA) where: Base-Base interactions energy: -546.193 where: short stacking energy: -252.995 Base-Backbone interact. energy: -1.656 local terms energy: -258.515966 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -776.124920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.124920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.124920 (E_RNA) where: Base-Base interactions energy: -531.860 where: short stacking energy: -241.571 Base-Backbone interact. energy: -0.779 local terms energy: -243.486513 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -77.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -706.121536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.121536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.121536 (E_RNA) where: Base-Base interactions energy: -461.641 where: short stacking energy: -217.317 Base-Backbone interact. energy: -2.286 local terms energy: -242.194589 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -67.937 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -714.534883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.534883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.534883 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -245.284 Base-Backbone interact. energy: 0.403 local terms energy: -233.778859 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -69.047 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -649.049320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.049320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.049320 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -217.933 Base-Backbone interact. energy: 0.013 local terms energy: -209.611674 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -630.667812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.667812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.667812 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -191.322 Base-Backbone interact. energy: -0.563 local terms energy: -206.942551 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -467.170883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.170883 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -145.796 Base-Backbone interact. energy: 4.538 local terms energy: -178.911783 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -301.922687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.922687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.922687 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -93.765 Base-Backbone interact. energy: 3.135 local terms energy: -161.802051 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -217.927501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.927501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.927501 (E_RNA) where: Base-Base interactions energy: -72.976 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.854 local terms energy: -144.098053 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -24.814 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -255.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072842 (E_RNA) where: Base-Base interactions energy: -111.903 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.579 local terms energy: -142.591084 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -808.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.518069 (E_RNA) where: Base-Base interactions energy: -543.316 where: short stacking energy: -244.110 Base-Backbone interact. energy: -0.104 local terms energy: -265.097977 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -785.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.800666 (E_RNA) where: Base-Base interactions energy: -523.705 where: short stacking energy: -238.387 Base-Backbone interact. energy: -1.415 local terms energy: -260.680043 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -39.562 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -714.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.280136 (E_RNA) where: Base-Base interactions energy: -480.053 where: short stacking energy: -214.857 Base-Backbone interact. energy: -1.103 local terms energy: -233.124540 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -65.641 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -724.684507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.684507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.684507 (E_RNA) where: Base-Base interactions energy: -475.062 where: short stacking energy: -231.396 Base-Backbone interact. energy: -1.728 local terms energy: -247.894268 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -638.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.302534 (E_RNA) where: Base-Base interactions energy: -421.300 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.219 local terms energy: -216.783695 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -56.883 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -624.668479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.668479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.668479 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -195.220 Base-Backbone interact. energy: -0.238 local terms energy: -207.906093 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -53.050 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -486.491413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.491413 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.444 local terms energy: -191.425798 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -285.300181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.300181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.300181 (E_RNA) where: Base-Base interactions energy: -148.223 where: short stacking energy: -92.633 Base-Backbone interact. energy: 0.202 local terms energy: -137.279333 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -247.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.272287 (E_RNA) where: Base-Base interactions energy: -109.538 where: short stacking energy: -85.704 Base-Backbone interact. energy: -1.738 local terms energy: -135.996879 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -7.632 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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -211.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904361 (E_RNA) where: Base-Base interactions energy: -82.776 where: short stacking energy: -80.561 Base-Backbone interact. energy: -1.918 local terms energy: -127.210249 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: 3.357 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -799.957834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.957834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.957834 (E_RNA) where: Base-Base interactions energy: -554.060 where: short stacking energy: -252.974 Base-Backbone interact. energy: -0.166 local terms energy: -245.730973 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -78.165 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -782.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.575538 (E_RNA) where: Base-Base interactions energy: -531.677 where: short stacking energy: -260.178 Base-Backbone interact. energy: 0.946 local terms energy: -251.845273 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -76.336 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: 444 Temperature: 1.000000 Total energy: -694.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.094418 (E_RNA) where: Base-Base interactions energy: -458.814 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.837 local terms energy: -234.443852 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -697.641217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.641217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.641217 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -205.683 Base-Backbone interact. energy: -0.340 local terms energy: -231.374844 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -60.949 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -652.028921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.028921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028921 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -196.804 Base-Backbone interact. energy: -0.883 local terms energy: -213.690521 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -53.879 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -620.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.261097 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -191.980 Base-Backbone interact. energy: -0.044 local terms energy: -204.331430 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -464.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859338 (E_RNA) where: Base-Base interactions energy: -294.574 where: short stacking energy: -145.797 Base-Backbone interact. energy: -1.522 local terms energy: -168.763545 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -33.089 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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -297.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.016864 (E_RNA) where: Base-Base interactions energy: -151.048 where: short stacking energy: -89.101 Base-Backbone interact. energy: 0.573 local terms energy: -146.542810 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -10.497 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -230.601683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.601683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.601683 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.395 local terms energy: -143.538732 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -214.966471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.966471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.966471 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -79.751 Base-Backbone interact. energy: -2.488 local terms energy: -120.160888 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -826.705637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.705637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.705637 (E_RNA) where: Base-Base interactions energy: -573.387 where: short stacking energy: -256.293 Base-Backbone interact. energy: 0.980 local terms energy: -254.299146 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -782.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.574979 (E_RNA) where: Base-Base interactions energy: -530.252 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.683 local terms energy: -251.639110 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -73.579 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -706.055430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.055430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.055430 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -224.672 Base-Backbone interact. energy: -1.329 local terms energy: -219.831321 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -670.988516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.988516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.988516 (E_RNA) where: Base-Base interactions energy: -448.933 where: short stacking energy: -199.970 Base-Backbone interact. energy: -1.441 local terms energy: -220.615031 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -640.205937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.205937 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -189.614 Base-Backbone interact. energy: -1.716 local terms energy: -211.578171 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -626.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.017727 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -200.195 Base-Backbone interact. energy: -1.986 local terms energy: -203.815840 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -452.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.749137 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.889 local terms energy: -186.139721 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -280.297453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.297453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.297453 (E_RNA) where: Base-Base interactions energy: -135.247 where: short stacking energy: -82.377 Base-Backbone interact. energy: -1.295 local terms energy: -143.755887 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -15.975 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -207.362128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.362128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.362128 (E_RNA) where: Base-Base interactions energy: -74.770 where: short stacking energy: -60.305 Base-Backbone interact. energy: -1.616 local terms energy: -130.975443 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: 4.483 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: 445 Temperature: 1.350000 Total energy: -213.972595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.972595 (E_RNA) where: Base-Base interactions energy: -79.551 where: short stacking energy: -43.010 Base-Backbone interact. energy: 5.659 local terms energy: -140.079942 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: 3.258 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -814.441888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.441888 (E_RNA) where: Base-Base interactions energy: -559.751 where: short stacking energy: -256.901 Base-Backbone interact. energy: -1.215 local terms energy: -253.475050 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -72.335 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -761.954225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.954225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.954225 (E_RNA) where: Base-Base interactions energy: -520.235 where: short stacking energy: -238.233 Base-Backbone interact. energy: -0.804 local terms energy: -240.915291 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -75.018 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: 446 Temperature: 1.000000 Total energy: -690.390780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.390780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.390780 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -215.230 Base-Backbone interact. energy: -0.751 local terms energy: -235.037579 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -65.041 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: 446 Temperature: 1.050000 Total energy: -711.611244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.611244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.611244 (E_RNA) where: Base-Base interactions energy: -482.447 where: short stacking energy: -217.595 Base-Backbone interact. energy: -0.478 local terms energy: -228.686065 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -628.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.573828 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -199.195 Base-Backbone interact. energy: 0.967 local terms energy: -202.343127 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -55.346 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -585.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214103 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -175.610 Base-Backbone interact. energy: -2.460 local terms energy: -207.442149 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -29.629 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -488.993413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993413 (E_RNA) where: Base-Base interactions energy: -314.853 where: short stacking energy: -157.476 Base-Backbone interact. energy: -1.423 local terms energy: -172.716887 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -286.279921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.279921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.279921 (E_RNA) where: Base-Base interactions energy: -152.222 where: short stacking energy: -94.554 Base-Backbone interact. energy: 2.421 local terms energy: -136.478980 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -240.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555452 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.123 local terms energy: -142.210472 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -214.822551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.822551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.822551 (E_RNA) where: Base-Base interactions energy: -90.122 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.342 local terms energy: -124.358118 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: 1.176 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -813.236624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.236624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.236624 (E_RNA) where: Base-Base interactions energy: -567.225 where: short stacking energy: -233.260 Base-Backbone interact. energy: 1.474 local terms energy: -247.486121 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -72.321 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -773.120491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.120491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.120491 (E_RNA) where: Base-Base interactions energy: -527.118 where: short stacking energy: -245.865 Base-Backbone interact. energy: -0.291 local terms energy: -245.711354 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -75.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -709.689634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.689634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.689634 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -238.504 Base-Backbone interact. energy: -0.383 local terms energy: -236.765651 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -728.242028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.242028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.242028 (E_RNA) where: Base-Base interactions energy: -485.819 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.816 local terms energy: -241.607128 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -623.345008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.345008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.345008 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -182.030 Base-Backbone interact. energy: -1.035 local terms energy: -212.733193 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -612.807740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.807740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807740 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -197.799 Base-Backbone interact. energy: -0.486 local terms energy: -215.469738 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -51.781 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -502.656897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656897 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.511 local terms energy: -182.832377 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -307.718892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.718892 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.253 local terms energy: -148.791544 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -233.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.757092 (E_RNA) where: Base-Base interactions energy: -98.664 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.259 local terms energy: -134.834809 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -6.346 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -206.847712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.847712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.847712 (E_RNA) where: Base-Base interactions energy: -87.375 where: short stacking energy: -70.195 Base-Backbone interact. energy: 0.255 local terms energy: -119.727732 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -812.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.058415 (E_RNA) where: Base-Base interactions energy: -565.687 where: short stacking energy: -251.223 Base-Backbone interact. energy: -0.007 local terms energy: -246.364438 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -771.313283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.313283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.313283 (E_RNA) where: Base-Base interactions energy: -518.784 where: short stacking energy: -241.499 Base-Backbone interact. energy: -1.571 local terms energy: -250.958834 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -716.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.965803 (E_RNA) where: Base-Base interactions energy: -478.498 where: short stacking energy: -219.321 Base-Backbone interact. energy: -0.494 local terms energy: -237.973262 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -62.299 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -735.486350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.486350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.486350 (E_RNA) where: Base-Base interactions energy: -499.660 where: short stacking energy: -232.833 Base-Backbone interact. energy: 0.092 local terms energy: -235.918149 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -624.468831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.468831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.468831 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.806 local terms energy: -205.590421 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -607.102347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102347 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.555 local terms energy: -204.768459 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -535.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174659 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.891 local terms energy: -183.102688 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -301.479363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.479363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.479363 (E_RNA) where: Base-Base interactions energy: -156.253 where: short stacking energy: -106.177 Base-Backbone interact. energy: -0.018 local terms energy: -145.207594 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -233.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817696 (E_RNA) where: Base-Base interactions energy: -94.949 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.643 local terms energy: -138.225655 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -209.857596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.857596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.857596 (E_RNA) where: Base-Base interactions energy: -79.245 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.232 local terms energy: -130.381074 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -813.097112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.097112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.097112 (E_RNA) where: Base-Base interactions energy: -559.979 where: short stacking energy: -244.740 Base-Backbone interact. energy: -0.398 local terms energy: -252.720150 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -790.101080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.101080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.101080 (E_RNA) where: Base-Base interactions energy: -538.166 where: short stacking energy: -257.361 Base-Backbone interact. energy: 1.986 local terms energy: -253.921372 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -74.283 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -711.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.509625 (E_RNA) where: Base-Base interactions energy: -491.026 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.414 local terms energy: -219.069850 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -700.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.860158 (E_RNA) where: Base-Base interactions energy: -472.914 where: short stacking energy: -213.710 Base-Backbone interact. energy: -1.444 local terms energy: -226.501402 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -624.842611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.842611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.842611 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.204 local terms energy: -212.221640 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -610.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813002 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -189.102 Base-Backbone interact. energy: -0.667 local terms energy: -187.211095 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -51.549 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -497.377607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.377607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377607 (E_RNA) where: Base-Base interactions energy: -324.648 where: short stacking energy: -144.752 Base-Backbone interact. energy: -1.394 local terms energy: -171.334840 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -292.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576189 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.249 local terms energy: -143.692263 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -270.134101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.134101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.134101 (E_RNA) where: Base-Base interactions energy: -134.287 where: short stacking energy: -90.286 Base-Backbone interact. energy: 1.189 local terms energy: -137.035837 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -9.318 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: 449 Temperature: 1.350000 Total energy: -208.860408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860408 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.440 local terms energy: -127.644733 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: 4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -812.361033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.361033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.361033 (E_RNA) where: Base-Base interactions energy: -561.815 where: short stacking energy: -266.056 Base-Backbone interact. energy: 0.027 local terms energy: -250.573273 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -792.515215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.515215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.515215 (E_RNA) where: Base-Base interactions energy: -537.107 where: short stacking energy: -242.100 Base-Backbone interact. energy: -0.116 local terms energy: -255.292555 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -39.823 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -737.464200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.464200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.464200 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -223.572 Base-Backbone interact. energy: -1.056 local terms energy: -250.695806 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -696.576785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.576785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.576785 (E_RNA) where: Base-Base interactions energy: -458.706 where: short stacking energy: -226.317 Base-Backbone interact. energy: -0.594 local terms energy: -237.277089 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -631.517396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.517396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.517396 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -201.944 Base-Backbone interact. energy: -1.565 local terms energy: -199.730938 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -52.775 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -619.450456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.450456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450456 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.737 local terms energy: -218.648752 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -307.929542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.929542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.929542 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.475 local terms energy: -144.726306 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -467.050748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050748 (E_RNA) where: Base-Base interactions energy: -281.308 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.468 local terms energy: -185.274548 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -29.623 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -264.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.104430 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.467 local terms energy: -134.429316 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.915 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -208.745617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.745617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.745617 (E_RNA) where: Base-Base interactions energy: -76.485 where: short stacking energy: -63.865 Base-Backbone interact. energy: 4.977 local terms energy: -137.237340 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: 9.124 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -800.404675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.404675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.404675 (E_RNA) where: Base-Base interactions energy: -562.862 where: short stacking energy: -257.590 Base-Backbone interact. energy: -1.481 local terms energy: -236.061636 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -799.385077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.385077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.385077 (E_RNA) where: Base-Base interactions energy: -543.321 where: short stacking energy: -265.172 Base-Backbone interact. energy: -0.288 local terms energy: -255.776094 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -718.188234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.188234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.188234 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.082 local terms energy: -232.081340 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -66.232 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -675.691949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.691949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.691949 (E_RNA) where: Base-Base interactions energy: -461.775 where: short stacking energy: -218.990 Base-Backbone interact. energy: -1.356 local terms energy: -212.560955 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -642.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.339125 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -193.495 Base-Backbone interact. energy: -2.238 local terms energy: -222.809385 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -54.862 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -579.085218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085218 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -185.664 Base-Backbone interact. energy: -0.680 local terms energy: -205.995821 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -30.175 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -333.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.965195 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.006 local terms energy: -157.303947 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -475.796508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.796508 (E_RNA) where: Base-Base interactions energy: -301.133 where: short stacking energy: -152.497 Base-Backbone interact. energy: -1.004 local terms energy: -173.659227 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -253.719450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.719450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.719450 (E_RNA) where: Base-Base interactions energy: -120.488 where: short stacking energy: -75.715 Base-Backbone interact. energy: 0.904 local terms energy: -134.134778 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -207.152568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.152568 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -52.094 Base-Backbone interact. energy: 4.646 local terms energy: -133.442500 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: 1.500 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -813.339415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.339415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.339415 (E_RNA) where: Base-Base interactions energy: -559.952 where: short stacking energy: -263.054 Base-Backbone interact. energy: -0.244 local terms energy: -253.143486 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -773.191442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.191442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.191442 (E_RNA) where: Base-Base interactions energy: -534.620 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.417 local terms energy: -238.154404 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -79.732 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -712.071499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.071499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.071499 (E_RNA) where: Base-Base interactions energy: -471.909 where: short stacking energy: -231.388 Base-Backbone interact. energy: 1.648 local terms energy: -241.810378 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -710.146228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.146228 (E_RNA) where: Base-Base interactions energy: -477.394 where: short stacking energy: -224.984 Base-Backbone interact. energy: -0.232 local terms energy: -232.520024 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -664.183765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.183765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.183765 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -201.991 Base-Backbone interact. energy: -1.436 local terms energy: -232.436689 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -574.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142935 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -178.622 Base-Backbone interact. energy: -1.427 local terms energy: -185.890177 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -466.950754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950754 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.949 local terms energy: -178.991575 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -18.010 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -320.653776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.653776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.653776 (E_RNA) where: Base-Base interactions energy: -168.349 where: short stacking energy: -94.467 Base-Backbone interact. energy: 1.872 local terms energy: -154.176968 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -237.888004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.888004 (E_RNA) where: Base-Base interactions energy: -90.740 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.491 local terms energy: -146.656490 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -240.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.693981 (E_RNA) where: Base-Base interactions energy: -104.834 where: short stacking energy: -67.708 Base-Backbone interact. energy: -0.749 local terms energy: -135.110555 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -819.274594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.274594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.274594 (E_RNA) where: Base-Base interactions energy: -554.508 where: short stacking energy: -243.618 Base-Backbone interact. energy: -1.259 local terms energy: -263.507312 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -75.376 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -772.417730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.417730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.417730 (E_RNA) where: Base-Base interactions energy: -528.262 where: short stacking energy: -247.653 Base-Backbone interact. energy: 2.144 local terms energy: -246.299574 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -708.288337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.288337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.288337 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -230.154 Base-Backbone interact. energy: 0.008 local terms energy: -228.446670 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -712.481885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.481885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.481885 (E_RNA) where: Base-Base interactions energy: -477.821 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.553 local terms energy: -234.107325 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -623.084684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.084684 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -189.060 Base-Backbone interact. energy: -1.479 local terms energy: -206.862600 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -618.319995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.319995 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -192.030 Base-Backbone interact. energy: -0.400 local terms energy: -202.748335 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -53.177 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -452.954225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.954225 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.208 local terms energy: -175.737652 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -241.907054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907054 (E_RNA) where: Base-Base interactions energy: -107.579 where: short stacking energy: -88.696 Base-Backbone interact. energy: -0.900 local terms energy: -133.427499 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -261.870202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.870202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870202 (E_RNA) where: Base-Base interactions energy: -121.158 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.884 local terms energy: -139.827868 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -202.688109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688109 (E_RNA) where: Base-Base interactions energy: -91.481 where: short stacking energy: -76.627 Base-Backbone interact. energy: 2.179 local terms energy: -113.386537 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -805.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.946513 (E_RNA) where: Base-Base interactions energy: -540.506 where: short stacking energy: -238.840 Base-Backbone interact. energy: -1.758 local terms energy: -263.682710 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -773.574078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.574078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.574078 (E_RNA) where: Base-Base interactions energy: -509.102 where: short stacking energy: -247.276 Base-Backbone interact. energy: -0.793 local terms energy: -263.679024 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -73.230 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -681.181473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.181473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.181473 (E_RNA) where: Base-Base interactions energy: -449.968 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.122 local terms energy: -231.091662 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -61.258 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: 454 Temperature: 1.050000 Total energy: -701.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.622330 (E_RNA) where: Base-Base interactions energy: -467.563 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.067 local terms energy: -233.993059 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -68.594 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -662.991832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.991832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.991832 (E_RNA) where: Base-Base interactions energy: -464.486 where: short stacking energy: -215.391 Base-Backbone interact. energy: -1.407 local terms energy: -197.098658 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -587.224968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224968 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -175.801 Base-Backbone interact. energy: -1.609 local terms energy: -192.923072 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -495.292935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292935 (E_RNA) where: Base-Base interactions energy: -316.582 where: short stacking energy: -140.138 Base-Backbone interact. energy: -2.895 local terms energy: -175.815828 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -221.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.145679 (E_RNA) where: Base-Base interactions energy: -96.432 where: short stacking energy: -73.415 Base-Backbone interact. energy: 0.320 local terms energy: -125.034477 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -233.372764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.372764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372764 (E_RNA) where: Base-Base interactions energy: -97.179 where: short stacking energy: -74.723 Base-Backbone interact. energy: 1.948 local terms energy: -138.141689 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -210.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322467 (E_RNA) where: Base-Base interactions energy: -70.378 where: short stacking energy: -61.873 Base-Backbone interact. energy: -1.085 local terms energy: -138.859185 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: 7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -813.485565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.485565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.485565 (E_RNA) where: Base-Base interactions energy: -571.302 where: short stacking energy: -249.746 Base-Backbone interact. energy: 0.846 local terms energy: -243.029216 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -71.058 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -782.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.851613 (E_RNA) where: Base-Base interactions energy: -533.415 where: short stacking energy: -241.146 Base-Backbone interact. energy: 0.923 local terms energy: -250.360408 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -74.441 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: 455 Temperature: 1.000000 Total energy: -675.595112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.595112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.595112 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -200.467 Base-Backbone interact. energy: -2.401 local terms energy: -229.908986 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -714.125426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.125426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.125426 (E_RNA) where: Base-Base interactions energy: -489.561 where: short stacking energy: -229.954 Base-Backbone interact. energy: -0.698 local terms energy: -223.865933 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -63.090 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -667.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.408884 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -198.315 Base-Backbone interact. energy: 1.322 local terms energy: -223.911954 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -37.636 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -581.891690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891690 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.231 local terms energy: -196.938554 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -508.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.479431 (E_RNA) where: Base-Base interactions energy: -324.463 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.894 local terms energy: -183.122385 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -271.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.018436 (E_RNA) where: Base-Base interactions energy: -122.552 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.704 local terms energy: -147.762607 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -230.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.618175 (E_RNA) where: Base-Base interactions energy: -83.995 where: short stacking energy: -74.534 Base-Backbone interact. energy: 0.470 local terms energy: -147.092610 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -11.407 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -227.028540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.028540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.028540 (E_RNA) where: Base-Base interactions energy: -80.448 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.756 local terms energy: -145.823857 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -813.725179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.725179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.725179 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -250.997 Base-Backbone interact. energy: -0.776 local terms energy: -265.276296 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -796.186263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.186263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.186263 (E_RNA) where: Base-Base interactions energy: -546.869 where: short stacking energy: -244.699 Base-Backbone interact. energy: -1.374 local terms energy: -247.942602 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -723.645902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.645902 (E_RNA) where: Base-Base interactions energy: -492.846 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.927 local terms energy: -229.872750 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -30.879 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -686.635281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.635281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.635281 (E_RNA) where: Base-Base interactions energy: -459.445 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.089 local terms energy: -227.102185 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -679.419004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.419004 (E_RNA) where: Base-Base interactions energy: -453.295 where: short stacking energy: -188.099 Base-Backbone interact. energy: -1.104 local terms energy: -225.020496 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.813895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813895 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -155.163 Base-Backbone interact. energy: 0.648 local terms energy: -203.275336 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -474.169966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169966 (E_RNA) where: Base-Base interactions energy: -297.988 where: short stacking energy: -122.397 Base-Backbone interact. energy: -1.063 local terms energy: -175.119131 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -276.041157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.041157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.041157 (E_RNA) where: Base-Base interactions energy: -147.989 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.507 local terms energy: -127.544587 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -4.748 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -242.569498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569498 (E_RNA) where: Base-Base interactions energy: -116.787 where: short stacking energy: -76.984 Base-Backbone interact. energy: -1.255 local terms energy: -124.527534 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -212.803395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.803395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.803395 (E_RNA) where: Base-Base interactions energy: -108.640 where: short stacking energy: -72.840 Base-Backbone interact. energy: 1.059 local terms energy: -105.221648 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -809.554275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.554275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.554275 (E_RNA) where: Base-Base interactions energy: -555.474 where: short stacking energy: -251.147 Base-Backbone interact. energy: -1.539 local terms energy: -252.541589 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -77.786 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -797.881420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.881420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.881420 (E_RNA) where: Base-Base interactions energy: -550.836 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.001 local terms energy: -247.044336 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -720.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.194565 (E_RNA) where: Base-Base interactions energy: -485.247 where: short stacking energy: -216.791 Base-Backbone interact. energy: -0.523 local terms energy: -234.424339 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -672.307605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.307605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.307605 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -222.795 Base-Backbone interact. energy: -0.170 local terms energy: -219.172431 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -63.416 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -691.648360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.648360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.648360 (E_RNA) where: Base-Base interactions energy: -476.575 where: short stacking energy: -218.204 Base-Backbone interact. energy: -0.571 local terms energy: -214.502719 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -591.595893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595893 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -185.802 Base-Backbone interact. energy: -1.922 local terms energy: -183.507815 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -507.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436416 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -135.830 Base-Backbone interact. energy: -0.778 local terms energy: -182.593247 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -254.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.532629 (E_RNA) where: Base-Base interactions energy: -121.207 where: short stacking energy: -63.793 Base-Backbone interact. energy: 0.415 local terms energy: -133.741428 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -275.036232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.036232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.036232 (E_RNA) where: Base-Base interactions energy: -137.704 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.968 local terms energy: -136.364655 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -228.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041814 (E_RNA) where: Base-Base interactions energy: -92.985 where: short stacking energy: -82.182 Base-Backbone interact. energy: -2.415 local terms energy: -132.641873 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -14.358 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -808.349465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.349465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.349465 (E_RNA) where: Base-Base interactions energy: -551.188 where: short stacking energy: -254.114 Base-Backbone interact. energy: -0.442 local terms energy: -256.719227 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -800.030865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.030865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.030865 (E_RNA) where: Base-Base interactions energy: -556.943 where: short stacking energy: -249.173 Base-Backbone interact. energy: -0.436 local terms energy: -242.652360 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -67.684 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -677.625906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.625906 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -196.115 Base-Backbone interact. energy: -1.307 local terms energy: -230.284238 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -724.331559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.331559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.331559 (E_RNA) where: Base-Base interactions energy: -477.716 where: short stacking energy: -223.753 Base-Backbone interact. energy: -0.987 local terms energy: -245.628251 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -674.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.146199 (E_RNA) where: Base-Base interactions energy: -457.786 where: short stacking energy: -212.210 Base-Backbone interact. energy: -2.049 local terms energy: -214.311223 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -623.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.841585 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -190.724 Base-Backbone interact. energy: -0.547 local terms energy: -207.385024 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -528.524881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524881 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -159.577 Base-Backbone interact. energy: 0.837 local terms energy: -175.083713 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -265.728753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.728753 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -81.736 Base-Backbone interact. energy: -2.212 local terms energy: -136.597419 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -18.898 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -274.984585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984585 (E_RNA) where: Base-Base interactions energy: -125.544 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.157 local terms energy: -149.284221 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.384 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -223.720544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.720544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.720544 (E_RNA) where: Base-Base interactions energy: -95.199 where: short stacking energy: -87.507 Base-Backbone interact. energy: 0.169 local terms energy: -128.689793 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -803.474213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.474213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.474213 (E_RNA) where: Base-Base interactions energy: -553.668 where: short stacking energy: -254.780 Base-Backbone interact. energy: -0.367 local terms energy: -249.439416 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -76.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -780.915618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.915618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.915618 (E_RNA) where: Base-Base interactions energy: -534.174 where: short stacking energy: -238.902 Base-Backbone interact. energy: 0.887 local terms energy: -247.628616 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -682.232070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.232070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.232070 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -211.166 Base-Backbone interact. energy: -1.200 local terms energy: -225.390051 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -703.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.731233 (E_RNA) where: Base-Base interactions energy: -483.922 where: short stacking energy: -226.448 Base-Backbone interact. energy: 0.065 local terms energy: -219.875015 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -686.780825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.780825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.780825 (E_RNA) where: Base-Base interactions energy: -456.359 where: short stacking energy: -207.258 Base-Backbone interact. energy: -0.945 local terms energy: -229.476028 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -614.332533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332533 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -188.154 Base-Backbone interact. energy: -1.993 local terms energy: -199.743996 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -521.386378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.386378 (E_RNA) where: Base-Base interactions energy: -329.791 where: short stacking energy: -149.821 Base-Backbone interact. energy: -1.009 local terms energy: -190.585734 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -333.885591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.885591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.885591 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -108.038 Base-Backbone interact. energy: -1.962 local terms energy: -161.267093 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -219.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.841466 (E_RNA) where: Base-Base interactions energy: -101.912 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.261 local terms energy: -117.668187 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -268.049070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.049070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049070 (E_RNA) where: Base-Base interactions energy: -117.976 where: short stacking energy: -80.447 Base-Backbone interact. energy: 0.825 local terms energy: -150.897821 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -809.765208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.765208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.765208 (E_RNA) where: Base-Base interactions energy: -558.497 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.596 local terms energy: -250.672328 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -71.792 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -797.126803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.126803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.126803 (E_RNA) where: Base-Base interactions energy: -536.987 where: short stacking energy: -245.958 Base-Backbone interact. energy: -0.052 local terms energy: -260.087702 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -81.993 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -702.210873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.210873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.210873 (E_RNA) where: Base-Base interactions energy: -472.176 where: short stacking energy: -235.643 Base-Backbone interact. energy: -0.431 local terms energy: -229.604381 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -690.010382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.010382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.010382 (E_RNA) where: Base-Base interactions energy: -461.623 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.205 local terms energy: -228.182532 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -676.833216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.833216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.833216 (E_RNA) where: Base-Base interactions energy: -452.355 where: short stacking energy: -222.947 Base-Backbone interact. energy: -1.592 local terms energy: -222.886811 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -623.830589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.830589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.830589 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -214.874 Base-Backbone interact. energy: -0.438 local terms energy: -197.990056 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -54.986 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: 460 Temperature: 1.200000 Total energy: -481.127601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127601 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -149.980 Base-Backbone interact. energy: -1.681 local terms energy: -165.799847 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -341.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.976693 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -106.144 Base-Backbone interact. energy: -2.069 local terms energy: -138.174056 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -313.902766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.902766 (E_RNA) where: Base-Base interactions energy: -162.690 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.665 local terms energy: -150.548328 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -225.947253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.947253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.947253 (E_RNA) where: Base-Base interactions energy: -82.741 where: short stacking energy: -52.459 Base-Backbone interact. energy: 1.666 local terms energy: -144.873029 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -815.650101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.650101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.650101 (E_RNA) where: Base-Base interactions energy: -557.039 where: short stacking energy: -253.815 Base-Backbone interact. energy: -1.068 local terms energy: -257.542878 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -76.650 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: 461 Temperature: 0.950000 Total energy: -793.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.472487 (E_RNA) where: Base-Base interactions energy: -540.197 where: short stacking energy: -243.046 Base-Backbone interact. energy: -0.469 local terms energy: -252.805831 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -75.094 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -698.926560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.926560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.926560 (E_RNA) where: Base-Base interactions energy: -470.783 where: short stacking energy: -219.474 Base-Backbone interact. energy: 0.628 local terms energy: -228.772160 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -63.322 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -715.357491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.357491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.357491 (E_RNA) where: Base-Base interactions energy: -480.747 where: short stacking energy: -226.530 Base-Backbone interact. energy: -0.216 local terms energy: -234.394289 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -691.784755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.784755 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.922 local terms energy: -237.963623 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -62.253 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -593.671183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671183 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.193 local terms energy: -197.760593 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -45.450 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -514.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.286863 (E_RNA) where: Base-Base interactions energy: -343.321 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.511 local terms energy: -170.454884 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -33.683 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -310.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.443096 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -101.072 Base-Backbone interact. energy: 0.067 local terms energy: -152.866679 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -319.591246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.591246 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -88.215 Base-Backbone interact. energy: 0.130 local terms energy: -147.937566 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -224.897860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.897860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.897860 (E_RNA) where: Base-Base interactions energy: -88.018 where: short stacking energy: -57.077 Base-Backbone interact. energy: 0.379 local terms energy: -137.258971 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -0.220 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -811.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.552539 (E_RNA) where: Base-Base interactions energy: -563.655 where: short stacking energy: -267.869 Base-Backbone interact. energy: -1.101 local terms energy: -246.796503 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -785.562902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.562902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.562902 (E_RNA) where: Base-Base interactions energy: -541.886 where: short stacking energy: -267.250 Base-Backbone interact. energy: -0.870 local terms energy: -242.806975 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -77.792 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: 462 Temperature: 1.000000 Total energy: -739.074698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.074698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.074698 (E_RNA) where: Base-Base interactions energy: -490.006 where: short stacking energy: -234.279 Base-Backbone interact. energy: -0.328 local terms energy: -248.740264 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -72.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -712.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.319121 (E_RNA) where: Base-Base interactions energy: -480.766 where: short stacking energy: -212.305 Base-Backbone interact. energy: -1.293 local terms energy: -230.260007 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -694.406171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.406171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.406171 (E_RNA) where: Base-Base interactions energy: -468.336 where: short stacking energy: -225.402 Base-Backbone interact. energy: -1.375 local terms energy: -224.695177 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -589.207494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207494 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -189.618 Base-Backbone interact. energy: -0.721 local terms energy: -209.031324 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -526.857636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857636 (E_RNA) where: Base-Base interactions energy: -336.793 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.802 local terms energy: -189.262700 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -363.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.172716 (E_RNA) where: Base-Base interactions energy: -206.488 where: short stacking energy: -135.542 Base-Backbone interact. energy: 1.874 local terms energy: -158.558866 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -263.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.793693 (E_RNA) where: Base-Base interactions energy: -131.056 where: short stacking energy: -83.419 Base-Backbone interact. energy: 1.572 local terms energy: -134.310057 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -205.118408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.118408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.118408 (E_RNA) where: Base-Base interactions energy: -66.614 where: short stacking energy: -57.827 Base-Backbone interact. energy: 2.287 local terms energy: -140.791949 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.511 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -826.523366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.523366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.523366 (E_RNA) where: Base-Base interactions energy: -571.538 where: short stacking energy: -270.138 Base-Backbone interact. energy: -0.047 local terms energy: -254.938230 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -80.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -786.053271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.053271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.053271 (E_RNA) where: Base-Base interactions energy: -526.370 where: short stacking energy: -240.800 Base-Backbone interact. energy: -1.697 local terms energy: -257.985935 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -79.536 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: 463 Temperature: 1.000000 Total energy: -721.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.320593 (E_RNA) where: Base-Base interactions energy: -494.828 where: short stacking energy: -223.736 Base-Backbone interact. energy: 1.099 local terms energy: -227.591542 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -681.693999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.693999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.693999 (E_RNA) where: Base-Base interactions energy: -457.497 where: short stacking energy: -223.435 Base-Backbone interact. energy: 2.573 local terms energy: -226.769725 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -702.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.132142 (E_RNA) where: Base-Base interactions energy: -478.583 where: short stacking energy: -229.619 Base-Backbone interact. energy: -0.977 local terms energy: -222.572066 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -618.877761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.877761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.877761 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -210.138 Base-Backbone interact. energy: -0.256 local terms energy: -209.045825 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -489.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.224456 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.342 local terms energy: -168.067565 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -333.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.060036 (E_RNA) where: Base-Base interactions energy: -180.394 where: short stacking energy: -104.640 Base-Backbone interact. energy: -1.182 local terms energy: -151.484180 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -237.454049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.454049 (E_RNA) where: Base-Base interactions energy: -86.693 where: short stacking energy: -82.638 Base-Backbone interact. energy: -0.391 local terms energy: -150.370571 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -201.426260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.426260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.426260 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -70.574 Base-Backbone interact. energy: 2.297 local terms energy: -130.180275 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 6.005 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -793.098218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.098218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.098218 (E_RNA) where: Base-Base interactions energy: -548.802 where: short stacking energy: -258.245 Base-Backbone interact. energy: -0.279 local terms energy: -244.016721 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -806.321285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.321285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.321285 (E_RNA) where: Base-Base interactions energy: -545.185 where: short stacking energy: -246.911 Base-Backbone interact. energy: -0.279 local terms energy: -260.857254 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -77.014 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -690.939908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.939908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.939908 (E_RNA) where: Base-Base interactions energy: -454.498 where: short stacking energy: -212.350 Base-Backbone interact. energy: -1.150 local terms energy: -235.291080 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -703.876599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.876599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.876599 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -213.426 Base-Backbone interact. energy: 1.072 local terms energy: -224.976048 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -63.978 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -705.388527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.388527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.388527 (E_RNA) where: Base-Base interactions energy: -488.903 where: short stacking energy: -226.038 Base-Backbone interact. energy: -0.238 local terms energy: -216.247476 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -630.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.782404 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -191.881 Base-Backbone interact. energy: -0.797 local terms energy: -217.841626 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -519.416369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.416369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416369 (E_RNA) where: Base-Base interactions energy: -333.307 where: short stacking energy: -178.312 Base-Backbone interact. energy: -0.502 local terms energy: -185.607159 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -361.301551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.301551 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -117.227 Base-Backbone interact. energy: 3.035 local terms energy: -153.358163 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -222.450694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.450694 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -77.819 Base-Backbone interact. energy: -0.874 local terms energy: -130.437426 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -4.455 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -198.509852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.509852 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.132 local terms energy: -128.996841 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -800.956958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.956958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.956958 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -255.029 Base-Backbone interact. energy: -0.126 local terms energy: -249.833294 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -793.804548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.804548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.804548 (E_RNA) where: Base-Base interactions energy: -535.217 where: short stacking energy: -247.415 Base-Backbone interact. energy: 0.327 local terms energy: -258.914094 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -695.714128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.714128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.714128 (E_RNA) where: Base-Base interactions energy: -454.779 where: short stacking energy: -222.314 Base-Backbone interact. energy: -0.190 local terms energy: -240.745190 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -61.342 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -727.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.248328 (E_RNA) where: Base-Base interactions energy: -497.708 where: short stacking energy: -220.611 Base-Backbone interact. energy: -0.102 local terms energy: -229.438069 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -64.665 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -696.807424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.807424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.807424 (E_RNA) where: Base-Base interactions energy: -464.942 where: short stacking energy: -213.427 Base-Backbone interact. energy: 0.319 local terms energy: -232.184267 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -630.692807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.692807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.692807 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -203.329 Base-Backbone interact. energy: -0.380 local terms energy: -210.562769 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -512.299291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299291 (E_RNA) where: Base-Base interactions energy: -326.638 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.674 local terms energy: -184.986969 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -25.575 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -317.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.503213 (E_RNA) where: Base-Base interactions energy: -152.973 where: short stacking energy: -93.726 Base-Backbone interact. energy: -2.335 local terms energy: -162.194949 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -274.555142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.555142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555142 (E_RNA) where: Base-Base interactions energy: -130.042 where: short stacking energy: -88.249 Base-Backbone interact. energy: 0.779 local terms energy: -145.291726 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -194.581883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.581883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.581883 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -75.276 Base-Backbone interact. energy: -1.005 local terms energy: -107.480421 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: 5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -811.802453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.802453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.802453 (E_RNA) where: Base-Base interactions energy: -549.827 where: short stacking energy: -261.274 Base-Backbone interact. energy: -0.442 local terms energy: -261.533228 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -73.282 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -789.439963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.439963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.439963 (E_RNA) where: Base-Base interactions energy: -526.694 where: short stacking energy: -244.033 Base-Backbone interact. energy: -1.017 local terms energy: -261.729337 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -751.612424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.612424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.612424 (E_RNA) where: Base-Base interactions energy: -509.404 where: short stacking energy: -253.526 Base-Backbone interact. energy: -1.287 local terms energy: -240.920831 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -676.282464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.282464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.282464 (E_RNA) where: Base-Base interactions energy: -450.098 where: short stacking energy: -206.718 Base-Backbone interact. energy: -0.300 local terms energy: -225.884233 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -665.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.550101 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -194.939 Base-Backbone interact. energy: -0.838 local terms energy: -226.374217 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -605.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.020281 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -191.887 Base-Backbone interact. energy: -0.324 local terms energy: -203.036564 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -517.789884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789884 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -152.328 Base-Backbone interact. energy: -1.542 local terms energy: -170.320081 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -18.897 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -318.718282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718282 (E_RNA) where: Base-Base interactions energy: -152.982 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.929 local terms energy: -164.806556 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -243.290980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.290980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290980 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -88.245 Base-Backbone interact. energy: 2.239 local terms energy: -112.576974 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -263.529531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.529531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.529531 (E_RNA) where: Base-Base interactions energy: -121.681 where: short stacking energy: -76.512 Base-Backbone interact. energy: -1.555 local terms energy: -140.293377 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -816.816756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.816756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.816756 (E_RNA) where: Base-Base interactions energy: -555.846 where: short stacking energy: -258.982 Base-Backbone interact. energy: -0.810 local terms energy: -260.160979 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -807.634677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.634677 (E_RNA) where: Base-Base interactions energy: -556.392 where: short stacking energy: -259.318 Base-Backbone interact. energy: 0.170 local terms energy: -251.412801 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -744.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.455724 (E_RNA) where: Base-Base interactions energy: -499.673 where: short stacking energy: -233.430 Base-Backbone interact. energy: -0.319 local terms energy: -244.463809 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -693.969981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969981 (E_RNA) where: Base-Base interactions energy: -458.501 where: short stacking energy: -221.850 Base-Backbone interact. energy: -0.502 local terms energy: -234.967088 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -65.974 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: 467 Temperature: 1.100000 Total energy: -648.217740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.217740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.217740 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.844 local terms energy: -205.943435 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -624.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.302168 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -202.358 Base-Backbone interact. energy: 0.217 local terms energy: -232.916795 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -516.672491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.672491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672491 (E_RNA) where: Base-Base interactions energy: -356.423 where: short stacking energy: -151.287 Base-Backbone interact. energy: -1.586 local terms energy: -158.663507 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -370.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051264 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -119.779 Base-Backbone interact. energy: -1.507 local terms energy: -149.373895 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -218.466432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.466432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.466432 (E_RNA) where: Base-Base interactions energy: -92.240 where: short stacking energy: -64.954 Base-Backbone interact. energy: 1.619 local terms energy: -127.844778 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -290.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.868234 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.851 local terms energy: -144.635665 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -808.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.279951 (E_RNA) where: Base-Base interactions energy: -550.241 where: short stacking energy: -254.566 Base-Backbone interact. energy: -0.435 local terms energy: -257.603479 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -78.836 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -772.181091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.181091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.181091 (E_RNA) where: Base-Base interactions energy: -526.782 where: short stacking energy: -241.141 Base-Backbone interact. energy: -0.703 local terms energy: -244.695587 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -750.409163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.409163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.409163 (E_RNA) where: Base-Base interactions energy: -514.979 where: short stacking energy: -226.144 Base-Backbone interact. energy: -0.491 local terms energy: -234.939293 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -703.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.898992 (E_RNA) where: Base-Base interactions energy: -477.621 where: short stacking energy: -226.382 Base-Backbone interact. energy: -0.119 local terms energy: -226.158435 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -664.607786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.607786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.607786 (E_RNA) where: Base-Base interactions energy: -459.823 where: short stacking energy: -192.250 Base-Backbone interact. energy: -1.582 local terms energy: -203.202695 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -595.656452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656452 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -188.864 Base-Backbone interact. energy: -0.960 local terms energy: -206.379059 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -492.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426041 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.308 local terms energy: -180.630723 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -331.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.536096 (E_RNA) where: Base-Base interactions energy: -171.951 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.919 local terms energy: -158.666607 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -294.436215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.436215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.436215 (E_RNA) where: Base-Base interactions energy: -147.506 where: short stacking energy: -97.040 Base-Backbone interact. energy: -1.061 local terms energy: -145.869400 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -207.083149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.083149 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -61.613 Base-Backbone interact. energy: 2.764 local terms energy: -148.124806 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -18.770 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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -810.528431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.528431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.528431 (E_RNA) where: Base-Base interactions energy: -557.464 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.815 local terms energy: -252.249869 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -75.697 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -779.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.342251 (E_RNA) where: Base-Base interactions energy: -537.423 where: short stacking energy: -254.497 Base-Backbone interact. energy: 1.813 local terms energy: -243.732353 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -75.166 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -750.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.630025 (E_RNA) where: Base-Base interactions energy: -497.286 where: short stacking energy: -223.278 Base-Backbone interact. energy: -2.178 local terms energy: -251.165669 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -75.929 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -702.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.513383 (E_RNA) where: Base-Base interactions energy: -458.319 where: short stacking energy: -214.044 Base-Backbone interact. energy: 0.022 local terms energy: -244.216150 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -659.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.252129 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.959 local terms energy: -202.586512 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -607.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676468 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -186.542 Base-Backbone interact. energy: -1.086 local terms energy: -217.603464 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -56.831 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -445.313324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.313324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.313324 (E_RNA) where: Base-Base interactions energy: -284.363 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.612 local terms energy: -160.338557 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -343.183282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.183282 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -117.910 Base-Backbone interact. energy: -2.346 local terms energy: -153.184250 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -298.755501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755501 (E_RNA) where: Base-Base interactions energy: -161.234 where: short stacking energy: -97.831 Base-Backbone interact. energy: 1.716 local terms energy: -139.236585 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -232.298013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298013 (E_RNA) where: Base-Base interactions energy: -94.628 where: short stacking energy: -94.288 Base-Backbone interact. energy: 2.567 local terms energy: -140.236628 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -18.239 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -815.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.915761 (E_RNA) where: Base-Base interactions energy: -574.808 where: short stacking energy: -261.136 Base-Backbone interact. energy: -0.820 local terms energy: -240.287915 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -774.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.693227 (E_RNA) where: Base-Base interactions energy: -533.010 where: short stacking energy: -247.582 Base-Backbone interact. energy: -0.158 local terms energy: -241.525767 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -77.891 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: 470 Temperature: 1.000000 Total energy: -743.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.505758 (E_RNA) where: Base-Base interactions energy: -505.399 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.192 local terms energy: -237.915400 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -68.321 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -705.698983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.698983 (E_RNA) where: Base-Base interactions energy: -464.690 where: short stacking energy: -219.813 Base-Backbone interact. energy: -1.551 local terms energy: -239.458510 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -671.439388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.439388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.439388 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -209.461 Base-Backbone interact. energy: -1.388 local terms energy: -222.576529 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -555.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114658 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -157.223 Base-Backbone interact. energy: -2.143 local terms energy: -195.424488 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -440.305820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.305820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.305820 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -130.378 Base-Backbone interact. energy: 1.170 local terms energy: -168.115814 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -346.817647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.817647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.817647 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -108.640 Base-Backbone interact. energy: -1.473 local terms energy: -143.120222 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -10.902 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -274.128842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.128842 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.418 local terms energy: -133.369808 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -212.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.102527 (E_RNA) where: Base-Base interactions energy: -92.552 where: short stacking energy: -54.200 Base-Backbone interact. energy: 0.350 local terms energy: -119.900163 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: 14.444 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -823.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.189553 (E_RNA) where: Base-Base interactions energy: -562.375 where: short stacking energy: -255.461 Base-Backbone interact. energy: -0.250 local terms energy: -260.563977 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -73.603 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -752.046659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.046659 (E_RNA) where: Base-Base interactions energy: -511.081 where: short stacking energy: -218.151 Base-Backbone interact. energy: 3.133 local terms energy: -244.098682 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -755.076852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.076852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.076852 (E_RNA) where: Base-Base interactions energy: -512.241 where: short stacking energy: -250.056 Base-Backbone interact. energy: -1.506 local terms energy: -241.329663 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -655.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.655736 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -201.223 Base-Backbone interact. energy: -0.331 local terms energy: -218.705764 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -671.516084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.516084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.516084 (E_RNA) where: Base-Base interactions energy: -465.200 where: short stacking energy: -219.445 Base-Backbone interact. energy: -0.177 local terms energy: -206.139453 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -596.482586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482586 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -184.956 Base-Backbone interact. energy: -0.063 local terms energy: -210.580205 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -450.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151087 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -149.372 Base-Backbone interact. energy: 1.654 local terms energy: -162.255224 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -336.348137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348137 (E_RNA) where: Base-Base interactions energy: -173.813 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.783 local terms energy: -161.752087 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -15.908 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -295.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.647504 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -85.742 Base-Backbone interact. energy: -1.362 local terms energy: -146.620985 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -203.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922943 (E_RNA) where: Base-Base interactions energy: -89.836 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.761 local terms energy: -113.326548 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -4.054 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -791.242605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.242605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.242605 (E_RNA) where: Base-Base interactions energy: -544.917 where: short stacking energy: -244.993 Base-Backbone interact. energy: 0.014 local terms energy: -246.339110 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -789.591050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.591050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.591050 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -239.949 Base-Backbone interact. energy: 1.285 local terms energy: -253.791267 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -74.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -764.431582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.431582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.431582 (E_RNA) where: Base-Base interactions energy: -531.670 where: short stacking energy: -249.048 Base-Backbone interact. energy: 1.363 local terms energy: -234.124724 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -70.716 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -694.001190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.001190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.001190 (E_RNA) where: Base-Base interactions energy: -476.726 where: short stacking energy: -208.113 Base-Backbone interact. energy: -1.885 local terms energy: -215.389525 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.564 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -675.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.954909 (E_RNA) where: Base-Base interactions energy: -466.474 where: short stacking energy: -224.994 Base-Backbone interact. energy: -0.529 local terms energy: -208.952232 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -583.514731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.514731 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -188.946 Base-Backbone interact. energy: -0.731 local terms energy: -178.171334 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -460.677061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.677061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.677061 (E_RNA) where: Base-Base interactions energy: -290.294 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.596 local terms energy: -169.786870 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -318.355966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.355966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.355966 (E_RNA) where: Base-Base interactions energy: -171.542 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.576 local terms energy: -146.238469 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -267.591942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.591942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.591942 (E_RNA) where: Base-Base interactions energy: -140.426 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.532 local terms energy: -126.634310 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -225.365909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.365909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.365909 (E_RNA) where: Base-Base interactions energy: -101.790 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.518 local terms energy: -123.057711 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -785.242428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.242428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.242428 (E_RNA) where: Base-Base interactions energy: -537.371 where: short stacking energy: -263.932 Base-Backbone interact. energy: -0.198 local terms energy: -247.673439 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -74.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -770.966534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.966534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.966534 (E_RNA) where: Base-Base interactions energy: -533.037 where: short stacking energy: -247.143 Base-Backbone interact. energy: -1.124 local terms energy: -236.805891 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -71.726 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: 473 Temperature: 1.000000 Total energy: -782.729649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.729649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.729649 (E_RNA) where: Base-Base interactions energy: -538.973 where: short stacking energy: -246.881 Base-Backbone interact. energy: -0.515 local terms energy: -243.241622 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -72.730 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -687.332155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.332155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.332155 (E_RNA) where: Base-Base interactions energy: -463.906 where: short stacking energy: -199.617 Base-Backbone interact. energy: -0.509 local terms energy: -222.917532 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -671.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.055632 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -223.287 Base-Backbone interact. energy: -0.114 local terms energy: -226.026469 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -63.150 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -598.380489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380489 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.666 local terms energy: -203.398751 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -446.187904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.187904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.187904 (E_RNA) where: Base-Base interactions energy: -281.065 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.065 local terms energy: -165.057627 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -323.555613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.555613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.555613 (E_RNA) where: Base-Base interactions energy: -171.778 where: short stacking energy: -96.435 Base-Backbone interact. energy: 0.761 local terms energy: -152.538642 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -13.336 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -310.530630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.530630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.530630 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -93.878 Base-Backbone interact. energy: 1.946 local terms energy: -149.382407 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -203.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619344 (E_RNA) where: Base-Base interactions energy: -71.859 where: short stacking energy: -67.927 Base-Backbone interact. energy: 0.917 local terms energy: -132.677956 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -787.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.371933 (E_RNA) where: Base-Base interactions energy: -536.722 where: short stacking energy: -256.008 Base-Backbone interact. energy: -0.753 local terms energy: -249.896987 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -771.768200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.768200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.768200 (E_RNA) where: Base-Base interactions energy: -524.719 where: short stacking energy: -230.780 Base-Backbone interact. energy: -0.457 local terms energy: -246.591805 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -65.579 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -777.879895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.879895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.879895 (E_RNA) where: Base-Base interactions energy: -539.877 where: short stacking energy: -239.645 Base-Backbone interact. energy: 2.742 local terms energy: -240.744401 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -695.232013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.232013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.232013 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -215.761 Base-Backbone interact. energy: 0.780 local terms energy: -230.541234 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -61.704 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -643.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.681719 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -186.869 Base-Backbone interact. energy: 0.071 local terms energy: -214.132317 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -56.278 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -656.785108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.785108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.785108 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -195.272 Base-Backbone interact. energy: -0.939 local terms energy: -214.722522 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -55.626 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -450.261299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.261299 (E_RNA) where: Base-Base interactions energy: -269.083 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.920 local terms energy: -180.258228 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -308.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.823830 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -91.944 Base-Backbone interact. energy: -2.118 local terms energy: -152.350912 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -276.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799881 (E_RNA) where: Base-Base interactions energy: -148.486 where: short stacking energy: -76.602 Base-Backbone interact. energy: -1.062 local terms energy: -127.252666 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -190.092158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092158 (E_RNA) where: Base-Base interactions energy: -56.716 where: short stacking energy: -52.920 Base-Backbone interact. energy: 2.962 local terms energy: -136.337930 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -26.968 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -798.142654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.142654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.142654 (E_RNA) where: Base-Base interactions energy: -539.697 where: short stacking energy: -250.065 Base-Backbone interact. energy: -1.845 local terms energy: -256.600389 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -76.670 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -796.790417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.790417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.790417 (E_RNA) where: Base-Base interactions energy: -548.795 where: short stacking energy: -260.249 Base-Backbone interact. energy: -2.476 local terms energy: -245.518973 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -746.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.415099 (E_RNA) where: Base-Base interactions energy: -508.357 where: short stacking energy: -216.450 Base-Backbone interact. energy: -0.479 local terms energy: -237.579706 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -67.149 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -686.763733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.763733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.763733 (E_RNA) where: Base-Base interactions energy: -475.689 where: short stacking energy: -217.192 Base-Backbone interact. energy: -1.364 local terms energy: -209.711096 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -19.207 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -655.862846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.862846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.862846 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -217.750 Base-Backbone interact. energy: 3.686 local terms energy: -225.813622 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -637.164041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.164041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.164041 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -199.237 Base-Backbone interact. energy: -0.951 local terms energy: -213.104650 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -472.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.194890 (E_RNA) where: Base-Base interactions energy: -294.644 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.445 local terms energy: -177.105856 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -307.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.639225 (E_RNA) where: Base-Base interactions energy: -150.594 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.731 local terms energy: -156.313644 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -318.354740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.354740 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -108.393 Base-Backbone interact. energy: 0.386 local terms energy: -146.317064 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -207.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.744198 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -56.044 Base-Backbone interact. energy: -1.692 local terms energy: -140.859878 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -792.819452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.819452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.819452 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -254.537 Base-Backbone interact. energy: -0.089 local terms energy: -252.342300 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -776.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.052622 (E_RNA) where: Base-Base interactions energy: -530.825 where: short stacking energy: -244.914 Base-Backbone interact. energy: -0.436 local terms energy: -244.791156 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -752.286351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.286351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.286351 (E_RNA) where: Base-Base interactions energy: -509.254 where: short stacking energy: -233.310 Base-Backbone interact. energy: 0.466 local terms energy: -243.497904 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -680.136100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.136100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.136100 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -201.038 Base-Backbone interact. energy: -0.634 local terms energy: -227.965736 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -60.783 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -655.880623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.880623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880623 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -197.705 Base-Backbone interact. energy: -0.730 local terms energy: -212.684101 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -609.565166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.565166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565166 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -188.570 Base-Backbone interact. energy: -0.262 local terms energy: -196.804590 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -47.823 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -468.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393504 (E_RNA) where: Base-Base interactions energy: -308.098 where: short stacking energy: -144.763 Base-Backbone interact. energy: 3.240 local terms energy: -163.535361 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -299.444009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.444009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.444009 (E_RNA) where: Base-Base interactions energy: -158.950 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.820 local terms energy: -139.674102 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -3.378 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -326.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.083713 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -99.469 Base-Backbone interact. energy: 0.180 local terms energy: -140.089051 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -186.900582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.900582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.900582 (E_RNA) where: Base-Base interactions energy: -55.981 where: short stacking energy: -43.950 Base-Backbone interact. energy: -1.634 local terms energy: -129.286177 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: 8.720 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -814.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.810495 (E_RNA) where: Base-Base interactions energy: -551.707 where: short stacking energy: -260.691 Base-Backbone interact. energy: 0.968 local terms energy: -264.071581 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -794.968377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.968377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.968377 (E_RNA) where: Base-Base interactions energy: -544.238 where: short stacking energy: -246.539 Base-Backbone interact. energy: -1.055 local terms energy: -249.675042 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -75.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -740.712367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.712367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.712367 (E_RNA) where: Base-Base interactions energy: -500.613 where: short stacking energy: -239.000 Base-Backbone interact. energy: 2.476 local terms energy: -242.574798 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -680.769244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.769244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.769244 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -217.711 Base-Backbone interact. energy: -1.972 local terms energy: -225.868422 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -63.357 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -636.118882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.118882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.118882 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -203.864 Base-Backbone interact. energy: -0.668 local terms energy: -196.654699 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -611.721909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.721909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721909 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.603 local terms energy: -205.178737 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.865 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -514.565875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565875 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.644 local terms energy: -189.761751 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -336.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795797 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.386 local terms energy: -144.743147 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -286.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.151664 (E_RNA) where: Base-Base interactions energy: -154.569 where: short stacking energy: -78.478 Base-Backbone interact. energy: -1.080 local terms energy: -130.502926 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -237.360423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360423 (E_RNA) where: Base-Base interactions energy: -122.982 where: short stacking energy: -54.882 Base-Backbone interact. energy: -1.228 local terms energy: -113.150522 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -802.255396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.255396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.255396 (E_RNA) where: Base-Base interactions energy: -553.153 where: short stacking energy: -265.673 Base-Backbone interact. energy: -0.127 local terms energy: -248.974842 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -789.405069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.405069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.405069 (E_RNA) where: Base-Base interactions energy: -545.070 where: short stacking energy: -239.349 Base-Backbone interact. energy: -0.770 local terms energy: -243.565256 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -67.798 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -735.192345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.192345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.192345 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -226.661 Base-Backbone interact. energy: -0.705 local terms energy: -257.561428 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -73.685 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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -690.822315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.822315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822315 (E_RNA) where: Base-Base interactions energy: -456.595 where: short stacking energy: -220.443 Base-Backbone interact. energy: 0.964 local terms energy: -235.190672 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -639.409965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.409965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.409965 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -198.092 Base-Backbone interact. energy: -0.582 local terms energy: -227.733206 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -621.626371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.626371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.626371 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -196.780 Base-Backbone interact. energy: -0.675 local terms energy: -213.124758 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -502.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.553298 (E_RNA) where: Base-Base interactions energy: -311.632 where: short stacking energy: -170.665 Base-Backbone interact. energy: -1.433 local terms energy: -189.487812 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -279.245633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.245633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.245633 (E_RNA) where: Base-Base interactions energy: -123.188 where: short stacking energy: -90.409 Base-Backbone interact. energy: -0.463 local terms energy: -155.594256 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -327.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.637352 (E_RNA) where: Base-Base interactions energy: -169.418 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.026 local terms energy: -158.193673 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -226.183332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.183332 (E_RNA) where: Base-Base interactions energy: -111.050 where: short stacking energy: -83.034 Base-Backbone interact. energy: 0.235 local terms energy: -115.368947 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: 3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -790.083958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.083958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.083958 (E_RNA) where: Base-Base interactions energy: -545.198 where: short stacking energy: -253.826 Base-Backbone interact. energy: -0.403 local terms energy: -244.483291 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -768.143527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.143527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.143527 (E_RNA) where: Base-Base interactions energy: -521.164 where: short stacking energy: -233.045 Base-Backbone interact. energy: 0.855 local terms energy: -247.835170 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -68.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -746.745881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.745881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.745881 (E_RNA) where: Base-Base interactions energy: -517.655 where: short stacking energy: -227.592 Base-Backbone interact. energy: 1.639 local terms energy: -230.729752 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -70.812 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -673.742047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.742047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.742047 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -207.841 Base-Backbone interact. energy: 0.266 local terms energy: -225.036933 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -646.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.482181 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -201.952 Base-Backbone interact. energy: 0.092 local terms energy: -206.017286 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -601.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084169 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -177.745 Base-Backbone interact. energy: -0.874 local terms energy: -208.878771 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -530.533780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.533780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533780 (E_RNA) where: Base-Base interactions energy: -332.740 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.546 local terms energy: -197.247552 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -314.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.723796 (E_RNA) where: Base-Base interactions energy: -175.669 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.629 local terms energy: -138.426306 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -229.028472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.028472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028472 (E_RNA) where: Base-Base interactions energy: -83.699 where: short stacking energy: -71.829 Base-Backbone interact. energy: -2.119 local terms energy: -143.211043 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -205.608973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608973 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -43.332 Base-Backbone interact. energy: -1.178 local terms energy: -133.872546 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: 7.101 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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -801.834579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.834579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.834579 (E_RNA) where: Base-Base interactions energy: -543.499 where: short stacking energy: -266.762 Base-Backbone interact. energy: -1.812 local terms energy: -256.523660 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -72.975 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -774.633803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.633803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.633803 (E_RNA) where: Base-Base interactions energy: -523.086 where: short stacking energy: -245.121 Base-Backbone interact. energy: -1.597 local terms energy: -249.950640 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -75.193 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -704.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.102803 (E_RNA) where: Base-Base interactions energy: -460.239 where: short stacking energy: -218.715 Base-Backbone interact. energy: -0.451 local terms energy: -243.413490 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -744.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.388654 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -229.837 Base-Backbone interact. energy: -2.291 local terms energy: -227.530278 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -69.665 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -660.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.592006 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -208.288 Base-Backbone interact. energy: -0.070 local terms energy: -209.634264 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -48.895 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -643.537877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.537877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537877 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -206.630 Base-Backbone interact. energy: -2.118 local terms energy: -207.593093 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -430.856958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.856958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.856958 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -121.593 Base-Backbone interact. energy: -2.193 local terms energy: -187.238038 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -304.624812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.624812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.624812 (E_RNA) where: Base-Base interactions energy: -168.683 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.242 local terms energy: -135.700155 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -222.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.568970 (E_RNA) where: Base-Base interactions energy: -101.050 where: short stacking energy: -85.205 Base-Backbone interact. energy: 1.988 local terms energy: -123.506464 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -246.728516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.728516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.728516 (E_RNA) where: Base-Base interactions energy: -131.948 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.201 local terms energy: -114.578791 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -2.366 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -795.214011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.214011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.214011 (E_RNA) where: Base-Base interactions energy: -541.811 where: short stacking energy: -243.654 Base-Backbone interact. energy: -1.493 local terms energy: -251.910085 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -74.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -752.991114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.991114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.991114 (E_RNA) where: Base-Base interactions energy: -514.291 where: short stacking energy: -229.669 Base-Backbone interact. energy: -0.385 local terms energy: -238.314615 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -722.156162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.156162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.156162 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -225.990 Base-Backbone interact. energy: -0.929 local terms energy: -230.202535 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -754.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.998840 (E_RNA) where: Base-Base interactions energy: -526.386 where: short stacking energy: -233.231 Base-Backbone interact. energy: -1.935 local terms energy: -226.678159 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -651.867841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.867841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.867841 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -188.865 Base-Backbone interact. energy: -1.701 local terms energy: -211.928598 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -646.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.853101 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -195.303 Base-Backbone interact. energy: -2.162 local terms energy: -214.677080 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -443.219432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.219432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.219432 (E_RNA) where: Base-Base interactions energy: -284.006 where: short stacking energy: -144.434 Base-Backbone interact. energy: -1.308 local terms energy: -157.905641 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -318.716837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.716837 (E_RNA) where: Base-Base interactions energy: -171.487 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.468 local terms energy: -147.697673 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -8.455 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: 481 Temperature: 1.300000 Total energy: -225.733497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733497 (E_RNA) where: Base-Base interactions energy: -92.055 where: short stacking energy: -68.108 Base-Backbone interact. energy: -0.424 local terms energy: -133.254525 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -198.671634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.671634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.671634 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.287 local terms energy: -117.784607 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.184 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -788.314000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.314000 (E_RNA) where: Base-Base interactions energy: -534.011 where: short stacking energy: -251.708 Base-Backbone interact. energy: 0.875 local terms energy: -255.178029 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -754.292808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.292808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.292808 (E_RNA) where: Base-Base interactions energy: -498.462 where: short stacking energy: -245.808 Base-Backbone interact. energy: -0.211 local terms energy: -255.619668 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -756.799689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.799689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.799689 (E_RNA) where: Base-Base interactions energy: -515.940 where: short stacking energy: -227.649 Base-Backbone interact. energy: -0.720 local terms energy: -240.139653 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -701.728380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.728380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.728380 (E_RNA) where: Base-Base interactions energy: -471.350 where: short stacking energy: -224.447 Base-Backbone interact. energy: -0.009 local terms energy: -230.369647 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -680.566364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.566364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.566364 (E_RNA) where: Base-Base interactions energy: -454.096 where: short stacking energy: -209.874 Base-Backbone interact. energy: -0.729 local terms energy: -225.741379 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -617.699320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.699320 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.509 local terms energy: -201.609883 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -435.574354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.574354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.574354 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.405 local terms energy: -162.095524 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -371.212595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.212595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212595 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -127.569 Base-Backbone interact. energy: 1.573 local terms energy: -157.600040 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -246.128085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.128085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.128085 (E_RNA) where: Base-Base interactions energy: -113.565 where: short stacking energy: -69.804 Base-Backbone interact. energy: -0.632 local terms energy: -131.931464 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -201.847072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.847072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.847072 (E_RNA) where: Base-Base interactions energy: -80.094 where: short stacking energy: -59.548 Base-Backbone interact. energy: 0.570 local terms energy: -122.322787 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 5.791 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -787.118133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.118133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.118133 (E_RNA) where: Base-Base interactions energy: -538.724 where: short stacking energy: -244.732 Base-Backbone interact. energy: -1.333 local terms energy: -247.061272 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -775.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.869116 (E_RNA) where: Base-Base interactions energy: -514.520 where: short stacking energy: -240.951 Base-Backbone interact. energy: -0.459 local terms energy: -260.890141 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -78.960 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: 483 Temperature: 1.000000 Total energy: -757.147842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.147842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.147842 (E_RNA) where: Base-Base interactions energy: -532.488 where: short stacking energy: -241.336 Base-Backbone interact. energy: -0.968 local terms energy: -223.691640 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -678.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.828544 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -210.836 Base-Backbone interact. energy: -0.447 local terms energy: -233.044718 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -675.655484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.655484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.655484 (E_RNA) where: Base-Base interactions energy: -453.127 where: short stacking energy: -195.446 Base-Backbone interact. energy: -1.292 local terms energy: -221.236969 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -630.153429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.153429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.153429 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -197.184 Base-Backbone interact. energy: -0.522 local terms energy: -202.255987 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -460.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.220761 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -142.950 Base-Backbone interact. energy: -1.305 local terms energy: -184.879778 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -352.604926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604926 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -112.293 Base-Backbone interact. energy: 1.587 local terms energy: -155.801349 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -21.637 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -247.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.504071 (E_RNA) where: Base-Base interactions energy: -112.674 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.590 local terms energy: -134.240335 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: 2.216 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -202.771142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.771142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.771142 (E_RNA) where: Base-Base interactions energy: -84.839 where: short stacking energy: -71.777 Base-Backbone interact. energy: 2.605 local terms energy: -120.537591 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -779.307083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.307083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.307083 (E_RNA) where: Base-Base interactions energy: -538.930 where: short stacking energy: -253.739 Base-Backbone interact. energy: -0.662 local terms energy: -239.715797 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -76.353 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -763.252045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.252045 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -237.609 Base-Backbone interact. energy: -0.480 local terms energy: -243.056749 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -72.594 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -783.359462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.359462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.359462 (E_RNA) where: Base-Base interactions energy: -529.323 where: short stacking energy: -244.173 Base-Backbone interact. energy: -0.935 local terms energy: -253.101116 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -686.133824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.133824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.133824 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -201.290 Base-Backbone interact. energy: -1.127 local terms energy: -219.095565 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -32.023 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -650.806602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.806602 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -201.031 Base-Backbone interact. energy: 0.929 local terms energy: -216.932207 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -640.893545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.893545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.893545 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -210.416 Base-Backbone interact. energy: -1.225 local terms energy: -203.143213 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -441.793467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.793467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.793467 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.759 local terms energy: -168.472271 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -352.937820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937820 (E_RNA) where: Base-Base interactions energy: -186.151 where: short stacking energy: -120.499 Base-Backbone interact. energy: 0.185 local terms energy: -166.972264 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -252.261684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.261684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261684 (E_RNA) where: Base-Base interactions energy: -131.849 where: short stacking energy: -88.108 Base-Backbone interact. energy: 0.085 local terms energy: -120.497197 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -205.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774593 (E_RNA) where: Base-Base interactions energy: -81.814 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.166 local terms energy: -123.794960 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -778.426582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.426582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.426582 (E_RNA) where: Base-Base interactions energy: -526.249 where: short stacking energy: -244.703 Base-Backbone interact. energy: -0.225 local terms energy: -251.953071 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -74.501 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -765.488703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.488703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.488703 (E_RNA) where: Base-Base interactions energy: -516.890 where: short stacking energy: -253.018 Base-Backbone interact. energy: 1.864 local terms energy: -250.462805 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -745.386499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.386499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.386499 (E_RNA) where: Base-Base interactions energy: -504.141 where: short stacking energy: -221.365 Base-Backbone interact. energy: -0.743 local terms energy: -240.503313 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -30.628 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -682.135079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.135079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.135079 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -199.108 Base-Backbone interact. energy: 0.868 local terms energy: -216.529748 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -59.564 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: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -656.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.244308 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -200.328 Base-Backbone interact. energy: -0.768 local terms energy: -227.482178 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -633.483315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.483315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.483315 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -177.639 Base-Backbone interact. energy: -1.448 local terms energy: -206.861467 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -53.026 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: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -429.643964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.643964 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -132.198 Base-Backbone interact. energy: 0.374 local terms energy: -170.734823 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -347.226402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226402 (E_RNA) where: Base-Base interactions energy: -223.869 where: short stacking energy: -116.958 Base-Backbone interact. energy: -1.710 local terms energy: -121.647815 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -262.195485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.195485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.195485 (E_RNA) where: Base-Base interactions energy: -138.508 where: short stacking energy: -75.826 Base-Backbone interact. energy: 0.680 local terms energy: -124.367051 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -217.579085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.579085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.579085 (E_RNA) where: Base-Base interactions energy: -67.388 where: short stacking energy: -66.278 Base-Backbone interact. energy: 0.936 local terms energy: -151.126810 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -786.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.182150 (E_RNA) where: Base-Base interactions energy: -543.926 where: short stacking energy: -249.594 Base-Backbone interact. energy: 0.253 local terms energy: -242.508730 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -74.872 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -732.925489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.925489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.925489 (E_RNA) where: Base-Base interactions energy: -496.827 where: short stacking energy: -217.935 Base-Backbone interact. energy: -1.190 local terms energy: -234.908970 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -770.585247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.585247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.585247 (E_RNA) where: Base-Base interactions energy: -523.869 where: short stacking energy: -233.084 Base-Backbone interact. energy: -0.904 local terms energy: -245.813054 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -691.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.700698 (E_RNA) where: Base-Base interactions energy: -470.007 where: short stacking energy: -215.731 Base-Backbone interact. energy: -0.364 local terms energy: -221.330131 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -680.111230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.111230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.111230 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -213.924 Base-Backbone interact. energy: -0.371 local terms energy: -243.113866 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -620.837737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.837737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837737 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -195.598 Base-Backbone interact. energy: 1.815 local terms energy: -189.476041 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -424.526525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526525 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -121.208 Base-Backbone interact. energy: -1.374 local terms energy: -169.999439 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -402.754778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.754778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.754778 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -124.485 Base-Backbone interact. energy: 1.027 local terms energy: -153.433259 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -238.102384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.102384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.102384 (E_RNA) where: Base-Base interactions energy: -106.283 where: short stacking energy: -95.566 Base-Backbone interact. energy: 0.462 local terms energy: -132.281403 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -255.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949269 (E_RNA) where: Base-Base interactions energy: -117.938 where: short stacking energy: -90.777 Base-Backbone interact. energy: 0.364 local terms energy: -138.374927 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -784.004345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.004345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.004345 (E_RNA) where: Base-Base interactions energy: -542.534 where: short stacking energy: -241.241 Base-Backbone interact. energy: -1.161 local terms energy: -240.309064 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -786.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.337150 (E_RNA) where: Base-Base interactions energy: -544.581 where: short stacking energy: -238.798 Base-Backbone interact. energy: -1.165 local terms energy: -240.591032 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -70.344 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -703.068559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.068559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.068559 (E_RNA) where: Base-Base interactions energy: -462.965 where: short stacking energy: -224.186 Base-Backbone interact. energy: -1.139 local terms energy: -238.964227 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -706.996142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.996142 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -230.687 Base-Backbone interact. energy: -0.754 local terms energy: -227.093743 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -66.104 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -652.771938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.771938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.771938 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -197.468 Base-Backbone interact. energy: -0.305 local terms energy: -210.514753 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -54.274 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -645.900218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.900218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900218 (E_RNA) where: Base-Base interactions energy: -455.026 where: short stacking energy: -205.721 Base-Backbone interact. energy: -0.886 local terms energy: -189.988594 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -447.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.604077 (E_RNA) where: Base-Base interactions energy: -265.042 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.340 local terms energy: -182.222311 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -402.930258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.930258 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -119.331 Base-Backbone interact. energy: 1.201 local terms energy: -155.891820 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -205.930508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930508 (E_RNA) where: Base-Base interactions energy: -80.324 where: short stacking energy: -63.052 Base-Backbone interact. energy: -1.639 local terms energy: -123.968160 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: 2.102 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -220.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.187815 (E_RNA) where: Base-Base interactions energy: -84.301 where: short stacking energy: -54.341 Base-Backbone interact. energy: -1.577 local terms energy: -134.310333 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -804.890843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.890843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.890843 (E_RNA) where: Base-Base interactions energy: -547.807 where: short stacking energy: -245.007 Base-Backbone interact. energy: -2.263 local terms energy: -254.820535 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -70.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -765.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196874 (E_RNA) where: Base-Base interactions energy: -515.596 where: short stacking energy: -228.096 Base-Backbone interact. energy: -0.175 local terms energy: -249.425673 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -713.707026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.707026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.707026 (E_RNA) where: Base-Base interactions energy: -479.822 where: short stacking energy: -224.107 Base-Backbone interact. energy: -2.088 local terms energy: -231.797311 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -65.746 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -699.781526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.781526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.781526 (E_RNA) where: Base-Base interactions energy: -471.247 where: short stacking energy: -212.727 Base-Backbone interact. energy: -0.554 local terms energy: -227.980175 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -670.514840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.514840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.514840 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -205.790 Base-Backbone interact. energy: -0.132 local terms energy: -219.665687 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -59.245 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -600.125042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.125042 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -185.440 Base-Backbone interact. energy: 0.532 local terms energy: -204.766050 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -449.012094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.012094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012094 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.210 local terms energy: -177.609483 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -35.109 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -416.275206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.275206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.275206 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.451 local terms energy: -159.335682 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -222.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197134 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -60.674 Base-Backbone interact. energy: 1.294 local terms energy: -144.301720 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -218.605319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.605319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.605319 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -74.853 Base-Backbone interact. energy: 1.175 local terms energy: -135.649262 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -813.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.130935 (E_RNA) where: Base-Base interactions energy: -557.394 where: short stacking energy: -255.893 Base-Backbone interact. energy: -1.590 local terms energy: -254.146261 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -734.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.004521 (E_RNA) where: Base-Base interactions energy: -479.516 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.697 local terms energy: -253.791685 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -70.023 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -754.952568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.952568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.952568 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -237.512 Base-Backbone interact. energy: -0.219 local terms energy: -246.359065 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -687.085725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.085725 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -204.290 Base-Backbone interact. energy: -0.861 local terms energy: -240.281830 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -59.201 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -673.230527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.230527 (E_RNA) where: Base-Base interactions energy: -451.322 where: short stacking energy: -219.167 Base-Backbone interact. energy: -0.683 local terms energy: -221.224832 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -644.580516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.580516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.580516 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -211.918 Base-Backbone interact. energy: -0.486 local terms energy: -207.690546 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -471.019038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019038 (E_RNA) where: Base-Base interactions energy: -295.720 where: short stacking energy: -155.266 Base-Backbone interact. energy: 0.738 local terms energy: -176.037425 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -420.616645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.616645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.616645 (E_RNA) where: Base-Base interactions energy: -251.710 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.585 local terms energy: -168.321331 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -249.236473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.236473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.236473 (E_RNA) where: Base-Base interactions energy: -106.209 where: short stacking energy: -82.297 Base-Backbone interact. energy: -1.637 local terms energy: -141.390490 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -203.697084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.697084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.697084 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -63.598 Base-Backbone interact. energy: 1.401 local terms energy: -129.720890 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -750.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.796994 (E_RNA) where: Base-Base interactions energy: -509.799 where: short stacking energy: -227.021 Base-Backbone interact. energy: -2.180 local terms energy: -238.818009 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -795.640736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.640736 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -244.835 Base-Backbone interact. energy: -0.529 local terms energy: -247.439985 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -71.772 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -740.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.211809 (E_RNA) where: Base-Base interactions energy: -497.927 where: short stacking energy: -226.580 Base-Backbone interact. energy: -0.271 local terms energy: -242.014043 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -676.707686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.707686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.707686 (E_RNA) where: Base-Base interactions energy: -466.376 where: short stacking energy: -216.252 Base-Backbone interact. energy: -1.002 local terms energy: -209.329343 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -668.667611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.667611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.667611 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.610 local terms energy: -225.777461 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -629.750368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.750368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.750368 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -190.562 Base-Backbone interact. energy: -0.852 local terms energy: -218.564824 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -466.535877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.535877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.535877 (E_RNA) where: Base-Base interactions energy: -298.251 where: short stacking energy: -156.767 Base-Backbone interact. energy: 1.371 local terms energy: -169.655888 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -434.046490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.046490 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -121.538 Base-Backbone interact. energy: 1.326 local terms energy: -163.721189 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -220.457023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.457023 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -85.686 Base-Backbone interact. energy: 0.277 local terms energy: -135.047328 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -208.314361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314361 (E_RNA) where: Base-Base interactions energy: -82.804 where: short stacking energy: -58.385 Base-Backbone interact. energy: 1.032 local terms energy: -126.541515 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: 8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -737.445584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.445584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.445584 (E_RNA) where: Base-Base interactions energy: -498.075 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.506 local terms energy: -238.864080 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -794.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.536370 (E_RNA) where: Base-Base interactions energy: -545.988 where: short stacking energy: -252.420 Base-Backbone interact. energy: -0.704 local terms energy: -247.844338 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -769.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.244784 (E_RNA) where: Base-Base interactions energy: -521.739 where: short stacking energy: -252.404 Base-Backbone interact. energy: -0.768 local terms energy: -246.737536 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -691.221854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.221854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.221854 (E_RNA) where: Base-Base interactions energy: -457.988 where: short stacking energy: -224.452 Base-Backbone interact. energy: 0.795 local terms energy: -234.029211 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -683.417170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.417170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.417170 (E_RNA) where: Base-Base interactions energy: -449.111 where: short stacking energy: -223.282 Base-Backbone interact. energy: -1.484 local terms energy: -232.822025 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -33.858 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -619.520312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.520312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.520312 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.280 local terms energy: -204.395046 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -42.938 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: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -429.135998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.135998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135998 (E_RNA) where: Base-Base interactions energy: -256.398 where: short stacking energy: -140.813 Base-Backbone interact. energy: -1.246 local terms energy: -171.491378 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -448.194927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.194927 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -143.592 Base-Backbone interact. energy: 0.060 local terms energy: -174.771170 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -26.948 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -222.945156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.945156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.945156 (E_RNA) where: Base-Base interactions energy: -79.338 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.422 local terms energy: -144.029097 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -214.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.693677 (E_RNA) where: Base-Base interactions energy: -84.456 where: short stacking energy: -72.372 Base-Backbone interact. energy: -1.177 local terms energy: -129.061315 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: 4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -789.540480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.540480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.540480 (E_RNA) where: Base-Base interactions energy: -536.586 where: short stacking energy: -239.520 Base-Backbone interact. energy: -0.798 local terms energy: -252.156023 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -736.183129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.183129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.183129 (E_RNA) where: Base-Base interactions energy: -494.840 where: short stacking energy: -218.531 Base-Backbone interact. energy: -2.067 local terms energy: -239.276003 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -66.789 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: 492 Temperature: 1.000000 Total energy: -745.425330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.425330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.425330 (E_RNA) where: Base-Base interactions energy: -511.197 where: short stacking energy: -228.786 Base-Backbone interact. energy: -1.331 local terms energy: -232.896908 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -693.018915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.018915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.018915 (E_RNA) where: Base-Base interactions energy: -459.226 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.969 local terms energy: -232.823189 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -64.230 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -648.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399119 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -198.185 Base-Backbone interact. energy: -0.443 local terms energy: -226.019876 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -638.739468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.739468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739468 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -198.515 Base-Backbone interact. energy: -2.413 local terms energy: -199.504216 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -53.043 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: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -455.321814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321814 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -137.443 Base-Backbone interact. energy: 0.890 local terms energy: -169.112090 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.869 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -386.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.244592 (E_RNA) where: Base-Base interactions energy: -213.227 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.356 local terms energy: -172.661663 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -21.990 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -243.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068943 (E_RNA) where: Base-Base interactions energy: -88.092 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.670 local terms energy: -154.307094 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -10.414 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -213.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.205858 (E_RNA) where: Base-Base interactions energy: -88.305 where: short stacking energy: -61.341 Base-Backbone interact. energy: -1.532 local terms energy: -123.368933 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -806.210875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.210875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.210875 (E_RNA) where: Base-Base interactions energy: -564.908 where: short stacking energy: -242.649 Base-Backbone interact. energy: 0.173 local terms energy: -241.475468 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -740.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.698049 (E_RNA) where: Base-Base interactions energy: -504.508 where: short stacking energy: -221.658 Base-Backbone interact. energy: -2.489 local terms energy: -233.701238 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -749.287759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.287759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.287759 (E_RNA) where: Base-Base interactions energy: -489.949 where: short stacking energy: -237.426 Base-Backbone interact. energy: -0.553 local terms energy: -258.785226 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -687.887947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.887947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.887947 (E_RNA) where: Base-Base interactions energy: -453.150 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.146 local terms energy: -234.591490 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -662.947874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.947874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.947874 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -203.342 Base-Backbone interact. energy: -1.209 local terms energy: -214.200615 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -647.623909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.623909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.623909 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -211.598 Base-Backbone interact. energy: -0.063 local terms energy: -220.542138 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -30.203 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -478.334281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334281 (E_RNA) where: Base-Base interactions energy: -292.113 where: short stacking energy: -146.737 Base-Backbone interact. energy: 1.502 local terms energy: -187.723627 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -460.334914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.334914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.334914 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -130.521 Base-Backbone interact. energy: -1.837 local terms energy: -191.320669 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -216.073079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.073079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.073079 (E_RNA) where: Base-Base interactions energy: -83.552 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.828 local terms energy: -131.693022 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 0.489 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -206.170923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.170923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.170923 (E_RNA) where: Base-Base interactions energy: -72.004 where: short stacking energy: -64.099 Base-Backbone interact. energy: 1.415 local terms energy: -135.581401 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -0.142 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -748.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.961883 (E_RNA) where: Base-Base interactions energy: -501.016 where: short stacking energy: -216.869 Base-Backbone interact. energy: -2.251 local terms energy: -245.694410 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -36.673 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -770.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.534040 (E_RNA) where: Base-Base interactions energy: -537.733 where: short stacking energy: -226.953 Base-Backbone interact. energy: -2.066 local terms energy: -230.734961 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -738.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.877070 (E_RNA) where: Base-Base interactions energy: -515.025 where: short stacking energy: -229.936 Base-Backbone interact. energy: -0.042 local terms energy: -223.810417 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -29.236 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -683.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.998181 (E_RNA) where: Base-Base interactions energy: -455.714 where: short stacking energy: -210.074 Base-Backbone interact. energy: -1.487 local terms energy: -226.797177 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -68.390 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -662.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.942841 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -196.428 Base-Backbone interact. energy: -1.295 local terms energy: -220.127868 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -33.470 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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -655.021537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.021537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.021537 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -200.507 Base-Backbone interact. energy: -0.269 local terms energy: -224.450578 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -34.453 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -440.891122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.891122 (E_RNA) where: Base-Base interactions energy: -290.800 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.718 local terms energy: -149.372449 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -411.093309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.093309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.093309 (E_RNA) where: Base-Base interactions energy: -244.999 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.175 local terms energy: -165.919712 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -223.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231700 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -80.687 Base-Backbone interact. energy: -0.703 local terms energy: -140.960890 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: 0.402 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -202.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.177275 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -73.643 Base-Backbone interact. energy: -2.733 local terms energy: -113.722466 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -3.941 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -747.660964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.660964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.660964 (E_RNA) where: Base-Base interactions energy: -509.686 where: short stacking energy: -248.182 Base-Backbone interact. energy: -1.193 local terms energy: -236.781774 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -774.055511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.055511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.055511 (E_RNA) where: Base-Base interactions energy: -538.920 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.493 local terms energy: -234.642776 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -748.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.413097 (E_RNA) where: Base-Base interactions energy: -512.156 where: short stacking energy: -236.186 Base-Backbone interact. energy: -0.094 local terms energy: -236.163057 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -30.340 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: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -683.975608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.975608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.975608 (E_RNA) where: Base-Base interactions energy: -451.729 where: short stacking energy: -209.276 Base-Backbone interact. energy: -0.856 local terms energy: -231.390563 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -652.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.973684 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -202.457 Base-Backbone interact. energy: -0.421 local terms energy: -215.404562 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -58.483 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -655.164825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.164825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.164825 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -198.711 Base-Backbone interact. energy: -1.147 local terms energy: -215.364425 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -56.570 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: 495 Temperature: 1.200000 Total energy: -442.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.599131 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -132.404 Base-Backbone interact. energy: -1.424 local terms energy: -172.698361 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -414.601579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.601579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.601579 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -146.939 Base-Backbone interact. energy: -0.371 local terms energy: -154.270772 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -234.311000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.311000 (E_RNA) where: Base-Base interactions energy: -112.647 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.573 local terms energy: -121.091109 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: 5.108 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -213.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700812 (E_RNA) where: Base-Base interactions energy: -84.771 where: short stacking energy: -60.484 Base-Backbone interact. energy: -1.025 local terms energy: -127.904444 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: 2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -807.102003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.102003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.102003 (E_RNA) where: Base-Base interactions energy: -552.380 where: short stacking energy: -255.899 Base-Backbone interact. energy: -0.560 local terms energy: -254.161269 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -41.081 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -731.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.423831 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -228.643 Base-Backbone interact. energy: -1.568 local terms energy: -239.114343 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -705.805893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.805893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.805893 (E_RNA) where: Base-Base interactions energy: -473.473 where: short stacking energy: -239.952 Base-Backbone interact. energy: -1.119 local terms energy: -231.214045 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -746.628784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.628784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.628784 (E_RNA) where: Base-Base interactions energy: -505.802 where: short stacking energy: -228.191 Base-Backbone interact. energy: -1.841 local terms energy: -238.986199 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -67.860 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -712.897228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.897228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.897228 (E_RNA) where: Base-Base interactions energy: -486.091 where: short stacking energy: -231.879 Base-Backbone interact. energy: -0.044 local terms energy: -226.762129 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -623.225074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.225074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.225074 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -190.021 Base-Backbone interact. energy: -0.837 local terms energy: -204.335815 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -442.126656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.126656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.126656 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -151.834 Base-Backbone interact. energy: 0.591 local terms energy: -177.007820 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -441.939359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.939359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.939359 (E_RNA) where: Base-Base interactions energy: -287.247 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.812 local terms energy: -153.880515 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -276.664394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.664394 (E_RNA) where: Base-Base interactions energy: -142.372 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.419 local terms energy: -134.711562 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -5.414 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -211.979290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.979290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.979290 (E_RNA) where: Base-Base interactions energy: -101.570 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.661 local terms energy: -109.747874 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -807.428106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.428106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.428106 (E_RNA) where: Base-Base interactions energy: -558.939 where: short stacking energy: -244.151 Base-Backbone interact. energy: -0.682 local terms energy: -247.806886 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -737.075986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.075986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.075986 (E_RNA) where: Base-Base interactions energy: -494.695 where: short stacking energy: -233.675 Base-Backbone interact. energy: -0.189 local terms energy: -242.191145 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -699.293124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.293124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.293124 (E_RNA) where: Base-Base interactions energy: -471.558 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.795 local terms energy: -226.940461 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -711.508221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.508221 (E_RNA) where: Base-Base interactions energy: -484.501 where: short stacking energy: -213.709 Base-Backbone interact. energy: -0.217 local terms energy: -226.790525 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -68.540 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -685.887816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.887816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.887816 (E_RNA) where: Base-Base interactions energy: -474.852 where: short stacking energy: -209.990 Base-Backbone interact. energy: 0.925 local terms energy: -211.960418 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -54.848 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -595.647483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647483 (E_RNA) where: Base-Base interactions energy: -386.526 where: short stacking energy: -197.023 Base-Backbone interact. energy: -0.007 local terms energy: -209.114101 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -429.244619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.244619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.244619 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -154.378 Base-Backbone interact. energy: -1.051 local terms energy: -165.959542 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -28.356 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -458.165014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.165014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165014 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.318 local terms energy: -186.995176 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -300.528018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.528018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528018 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -98.181 Base-Backbone interact. energy: 0.683 local terms energy: -135.117997 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -241.383120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.383120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.383120 (E_RNA) where: Base-Base interactions energy: -91.003 where: short stacking energy: -84.434 Base-Backbone interact. energy: -1.458 local terms energy: -148.921628 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -12.272 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -765.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.471419 (E_RNA) where: Base-Base interactions energy: -527.411 where: short stacking energy: -232.168 Base-Backbone interact. energy: -2.454 local terms energy: -235.606449 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -801.062337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.062337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.062337 (E_RNA) where: Base-Base interactions energy: -545.506 where: short stacking energy: -248.378 Base-Backbone interact. energy: -0.128 local terms energy: -255.428450 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -698.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.744964 (E_RNA) where: Base-Base interactions energy: -480.565 where: short stacking energy: -234.012 Base-Backbone interact. energy: -0.454 local terms energy: -217.725322 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -721.343904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.343904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.343904 (E_RNA) where: Base-Base interactions energy: -490.183 where: short stacking energy: -216.179 Base-Backbone interact. energy: 0.381 local terms energy: -231.541915 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -64.978 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: 498 Temperature: 1.100000 Total energy: -692.856541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.856541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.856541 (E_RNA) where: Base-Base interactions energy: -465.446 where: short stacking energy: -210.705 Base-Backbone interact. energy: -1.008 local terms energy: -226.401987 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -602.810525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810525 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.324 local terms energy: -198.574167 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -459.419179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.419179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.419179 (E_RNA) where: Base-Base interactions energy: -280.874 where: short stacking energy: -151.275 Base-Backbone interact. energy: 0.215 local terms energy: -178.760379 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -441.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.475600 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -129.016 Base-Backbone interact. energy: -3.022 local terms energy: -185.824283 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -33.258 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: 498 Temperature: 1.300000 Total energy: -278.159457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159457 (E_RNA) where: Base-Base interactions energy: -136.118 where: short stacking energy: -87.886 Base-Backbone interact. energy: 1.622 local terms energy: -143.662810 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -6.216 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: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -213.152253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.152253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.152253 (E_RNA) where: Base-Base interactions energy: -94.864 where: short stacking energy: -66.730 Base-Backbone interact. energy: 4.002 local terms energy: -122.291175 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -765.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.712936 (E_RNA) where: Base-Base interactions energy: -523.222 where: short stacking energy: -243.912 Base-Backbone interact. energy: -0.280 local terms energy: -242.210312 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -779.605178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.605178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.605178 (E_RNA) where: Base-Base interactions energy: -528.729 where: short stacking energy: -246.928 Base-Backbone interact. energy: -1.290 local terms energy: -249.586495 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -712.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.457437 (E_RNA) where: Base-Base interactions energy: -484.772 where: short stacking energy: -233.141 Base-Backbone interact. energy: -0.164 local terms energy: -227.520590 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -708.434084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.434084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.434084 (E_RNA) where: Base-Base interactions energy: -489.306 where: short stacking energy: -207.276 Base-Backbone interact. energy: -0.931 local terms energy: -218.197594 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -692.236058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.236058 (E_RNA) where: Base-Base interactions energy: -457.651 where: short stacking energy: -221.665 Base-Backbone interact. energy: -0.277 local terms energy: -234.308176 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -65.544 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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -610.265785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265785 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.357 local terms energy: -200.211017 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -443.453943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.453943 (E_RNA) where: Base-Base interactions energy: -285.499 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.116 local terms energy: -157.838252 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -24.352 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -441.334053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.334053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.334053 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.172 local terms energy: -181.429582 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -273.647424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.647424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.647424 (E_RNA) where: Base-Base interactions energy: -130.206 where: short stacking energy: -93.726 Base-Backbone interact. energy: 0.228 local terms energy: -143.668956 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -215.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.720129 (E_RNA) where: Base-Base interactions energy: -98.315 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.826 local terms energy: -116.578994 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: 1.756 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: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -803.206020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.206020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.206020 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -248.818 Base-Backbone interact. energy: -1.013 local terms energy: -251.180661 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -756.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.671095 (E_RNA) where: Base-Base interactions energy: -508.079 where: short stacking energy: -240.572 Base-Backbone interact. energy: -1.259 local terms energy: -247.333301 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -717.590293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.590293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.590293 (E_RNA) where: Base-Base interactions energy: -471.093 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.949 local terms energy: -244.548647 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -695.362229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.362229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.362229 (E_RNA) where: Base-Base interactions energy: -466.545 where: short stacking energy: -213.153 Base-Backbone interact. energy: -0.496 local terms energy: -228.322011 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -691.290534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.290534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.290534 (E_RNA) where: Base-Base interactions energy: -469.144 where: short stacking energy: -222.034 Base-Backbone interact. energy: -0.848 local terms energy: -221.298281 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -69.496 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -629.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.617269 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.714 local terms energy: -222.713266 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -480.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.274201 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -154.393 Base-Backbone interact. energy: -1.012 local terms energy: -178.719435 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -35.729 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -397.477604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.477604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.477604 (E_RNA) where: Base-Base interactions energy: -245.079 where: short stacking energy: -141.171 Base-Backbone interact. energy: 0.770 local terms energy: -153.168631 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -296.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400878 (E_RNA) where: Base-Base interactions energy: -148.443 where: short stacking energy: -77.555 Base-Backbone interact. energy: -0.539 local terms energy: -147.419317 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -211.512409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.512409 (E_RNA) where: Base-Base interactions energy: -83.677 where: short stacking energy: -72.987 Base-Backbone interact. energy: 2.628 local terms energy: -130.463103 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -804.125089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.125089 (E_RNA) where: Base-Base interactions energy: -557.951 where: short stacking energy: -249.557 Base-Backbone interact. energy: -0.508 local terms energy: -245.665521 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -71.512 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: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -714.867811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.867811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.867811 (E_RNA) where: Base-Base interactions energy: -469.293 where: short stacking energy: -212.371 Base-Backbone interact. energy: -0.096 local terms energy: -245.478827 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -734.211048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.211048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.211048 (E_RNA) where: Base-Base interactions energy: -490.469 where: short stacking energy: -239.344 Base-Backbone interact. energy: -0.735 local terms energy: -243.006328 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -76.491 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -697.440733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.440733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.440733 (E_RNA) where: Base-Base interactions energy: -472.950 where: short stacking energy: -223.024 Base-Backbone interact. energy: -1.914 local terms energy: -222.576478 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -690.907066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.907066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.907066 (E_RNA) where: Base-Base interactions energy: -477.132 where: short stacking energy: -209.638 Base-Backbone interact. energy: -0.345 local terms energy: -213.429877 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -635.104207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.104207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.104207 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -194.620 Base-Backbone interact. energy: -0.332 local terms energy: -217.867671 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -498.788973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788973 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -166.049 Base-Backbone interact. energy: 1.642 local terms energy: -184.168115 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -408.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.284323 (E_RNA) where: Base-Base interactions energy: -246.259 where: short stacking energy: -119.244 Base-Backbone interact. energy: 2.126 local terms energy: -164.151155 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -279.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.187997 (E_RNA) where: Base-Base interactions energy: -150.854 where: short stacking energy: -79.551 Base-Backbone interact. energy: -1.122 local terms energy: -127.212130 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -229.756268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.756268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.756268 (E_RNA) where: Base-Base interactions energy: -89.358 where: short stacking energy: -84.258 Base-Backbone interact. energy: 0.548 local terms energy: -140.945663 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -9.532 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 48599241 moves confirmed later: 55794135 all moves confirmed: 104393376 percent of confirmed moves: 13.049172 current total energy: -768.648493 recalc. total energy: -768.648493 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 54748121 moves confirmed later: 63563574 all moves confirmed: 118311695 percent of confirmed moves: 14.788962 current total energy: -667.820394 recalc. total energy: -667.820394 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 45142412 moves confirmed later: 51317571 all moves confirmed: 96459983 percent of confirmed moves: 12.057498 current total energy: -612.160101 recalc. total energy: -612.160101 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33707976 moves confirmed later: 36333678 all moves confirmed: 70041654 percent of confirmed moves: 8.755207 current total energy: -619.044759 recalc. total energy: -619.044759 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 36868129 moves confirmed later: 40370842 all moves confirmed: 77238971 percent of confirmed moves: 9.654871 current total energy: -580.301379 recalc. total energy: -580.301379 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38175994 moves confirmed later: 42448515 all moves confirmed: 80624509 percent of confirmed moves: 10.078064 current total energy: -555.592565 recalc. total energy: -555.592565 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 69467917 moves confirmed later: 82756197 all moves confirmed: 152224114 percent of confirmed moves: 19.028014 current total energy: -341.258625 recalc. total energy: -341.258625 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 52004978 moves confirmed later: 59878219 all moves confirmed: 111883197 percent of confirmed moves: 13.985400 current total energy: -314.520586 recalc. total energy: -314.520586 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 65131309 moves confirmed later: 77008259 all moves confirmed: 142139568 percent of confirmed moves: 17.767446 current total energy: -172.375733 recalc. total energy: -172.375733 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 79976842 moves confirmed later: 96538483 all moves confirmed: 176515325 percent of confirmed moves: 22.064416 current total energy: -107.776998 recalc. total energy: -107.776998 out arg RESULTS//1/FAM223B_1-HuR-c063a45d_01 Time of doing 8000000 iterations: 9818.528 seconds